Daily Papers

This paper introduces an end-to-end residual network that operates entirely on the Poincar\'e ball model of hyperbolic space. Hyperbolic learning has recently shown great potential for visual understanding, but is currently only performed in the penultimate layer(s) of deep networks. All visual representations are still learned through standard Euclidean networks. In this paper we investigate how to learn hyperbolic representations of visual data directly from the pixel-level. We propose Poincar\'e ResNet, a hyperbolic counterpart of the celebrated residual network, starting from Poincar\'e 2D convolutions up to Poincar\'e residual connections. We identify three roadblocks for training convolutional networks entirely in hyperbolic space and propose a solution for each: (i) Current hyperbolic network initializations collapse to the origin, limiting their applicability in deeper networks. We provide an identity-based initialization that preserves norms over many layers. (ii) Residual networks rely heavily on batch normalization, which comes with expensive Fr\'echet mean calculations in hyperbolic space. We introduce Poincar\'e midpoint batch normalization as a faster and equally effective alternative. (iii) Due to the many intermediate operations in Poincar\'e layers, we lastly find that the computation graphs of deep learning libraries blow up, limiting our ability to train on deep hyperbolic networks. We provide manual backward derivations of core hyperbolic operations to maintain manageable computation graphs.

High-quality tool-use data is critical for training language models to interact effectively with external tools. However, existing synthetic approaches typically follow a generate-then-filter paradigm with static post-hoc verification, often yielding inefficient data with imbalanced feature distributions. We propose ToolLoop, a closed-loop framework that decomposes synthesis into three progressive stages: (1) sampling function name combinations as ground truth; (2) backward derivation of user queries; and (3) forward derivation of tool calls. At each stage, dynamic self-feedback iteratively guides the model toward high-quality generation, realizing a transition from generate-then-filter to generate-verify-refine. On the Berkeley Function Calling Leaderboard (BFCL), a 4B parameter model trained with our 11K synthetic examples achieves 86.40% accuracy in non-reasoning mode, while an Isolate variant that removes BFCL-overlapping candidate functions still reaches 86.07\%. Cross-benchmark evaluation on ACEBench further demonstrates strong generalization, with 72.1% overall accuracy using only 18.3% of baseline training data.

Feature attribution methods (FAs), such as gradients and attention, are widely employed approaches to derive the importance of all input features to the model predictions. Existing work in natural language processing has mostly focused on developing and testing FAs for encoder-only language models (LMs) in classification tasks. However, it is unknown if it is faithful to use these FAs for decoder-only models on text generation, due to the inherent differences between model architectures and task settings respectively. Moreover, previous work has demonstrated that there is no `one-wins-all' FA across models and tasks. This makes the selection of a FA computationally expensive for large LMs since input importance derivation often requires multiple forward and backward passes including gradient computations that might be prohibitive even with access to large compute. To address these issues, we present a model-agnostic FA for generative LMs called Recursive Attribution Generator (ReAGent). Our method updates the token importance distribution in a recursive manner. For each update, we compute the difference in the probability distribution over the vocabulary for predicting the next token between using the original input and using a modified version where a part of the input is replaced with RoBERTa predictions. Our intuition is that replacing an important token in the context should have resulted in a larger change in the model's confidence in predicting the token than replacing an unimportant token. Our method can be universally applied to any generative LM without accessing internal model weights or additional training and fine-tuning, as most other FAs require. We extensively compare the faithfulness of ReAGent with seven popular FAs across six decoder-only LMs of various sizes. The results show that our method consistently provides more faithful token importance distributions.

This paper presents the forward and backward derivatives of partial eigendecomposition, i.e. where it only obtains some of the eigenpairs, of a real symmetric matrix for degenerate cases. The numerical calculation of forward and backward derivatives can be implemented even if the degeneracy never disappears and only some eigenpairs are available.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

We propose a simple technique for encouraging generative RNNs to plan ahead. We train a "backward" recurrent network to generate a given sequence in reverse order, and we encourage states of the forward model to predict cotemporal states of the backward model. The backward network is used only during training, and plays no role during sampling or inference. We hypothesize that our approach eases modeling of long-term dependencies by implicitly forcing the forward states to hold information about the longer-term future (as contained in the backward states). We show empirically that our approach achieves 9% relative improvement for a speech recognition task, and achieves significant improvement on a COCO caption generation task.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

Using backpropagation to compute gradients of objective functions for optimization has remained a mainstay of machine learning. Backpropagation, or reverse-mode differentiation, is a special case within the general family of automatic differentiation algorithms that also includes the forward mode. We present a method to compute gradients based solely on the directional derivative that one can compute exactly and efficiently via the forward mode. We call this formulation the forward gradient, an unbiased estimate of the gradient that can be evaluated in a single forward run of the function, entirely eliminating the need for backpropagation in gradient descent. We demonstrate forward gradient descent in a range of problems, showing substantial savings in computation and enabling training up to twice as fast in some cases.

We investigate causal computations taking sequences of inputs to sequences of outputs where the nth output depends on the first n inputs only. We model these in category theory via a construction taking a Cartesian category C to another category St(C) with a novel trace-like operation called "delayed trace", which misses yanking and dinaturality axioms of the usual trace. The delayed trace operation provides a feedback mechanism in St(C) with an implicit guardedness guarantee. When C is equipped with a Cartesian differential operator, we construct a differential operator for St(C) using an abstract version of backpropagation through time, a technique from machine learning based on unrolling of functions. This obtains a swath of properties for backpropagation through time, including a chain rule and Schwartz theorem. Our differential operator is also able to compute the derivative of a stateful network without requiring the network to be unrolled.

Recent advance in deep learning has led to the rapid adoption of machine learning-based NLP models in a wide range of applications. Despite the continuous gain in accuracy, backward compatibility is also an important aspect for industrial applications, yet it received little research attention. Backward compatibility requires that the new model does not regress on cases that were correctly handled by its predecessor. This work studies model update regression in structured prediction tasks. We choose syntactic dependency parsing and conversational semantic parsing as representative examples of structured prediction tasks in NLP. First, we measure and analyze model update regression in different model update settings. Next, we explore and benchmark existing techniques for reducing model update regression including model ensemble and knowledge distillation. We further propose a simple and effective method, Backward-Congruent Re-ranking (BCR), by taking into account the characteristics of structured prediction. Experiments show that BCR can better mitigate model update regression than model ensemble and knowledge distillation approaches.

Recently, various methods have been proposed to address the inconsistency issue of DDIM inversion to enable image editing, such as EDICT [36] and Null-text inversion [22]. However, the above methods introduce considerable computational overhead. In this paper, we propose a new technique, named bi-directional integration approximation (BDIA), to perform exact diffusion inversion with neglible computational overhead. Suppose we would like to estimate the next diffusion state z_{i-1} at timestep t_i with the historical information (i,z_i) and (i+1,z_{i+1}). We first obtain the estimated Gaussian noise boldsymbol{epsilon}(z_i,i), and then apply the DDIM update procedure twice for approximating the ODE integration over the next time-slot [t_i, t_{i-1}] in the forward manner and the previous time-slot [t_i, t_{t+1}] in the backward manner. The DDIM step for the previous time-slot is used to refine the integration approximation made earlier when computing z_i. A nice property of BDIA-DDIM is that the update expression for z_{i-1} is a linear combination of (z_{i+1}, z_i, boldsymbol{epsilon}(z_i,i)). This allows for exact backward computation of z_{i+1} given (z_i, z_{i-1}), thus leading to exact diffusion inversion. It is demonstrated with experiments that (round-trip) BDIA-DDIM is particularly effective for image editing. Our experiments further show that BDIA-DDIM produces markedly better image sampling qualities than DDIM for text-to-image generation. BDIA can also be applied to improve the performance of other ODE solvers in addition to DDIM. In our work, it is found that applying BDIA to the EDM sampling procedure produces consistently better performance over four pre-trained models.

As machine learning has moved towards leveraging large models as priors for downstream tasks, the community has debated the right form of prior for solving reinforcement learning (RL) problems. If one were to try to prefetch as much computation as possible, they would attempt to learn a prior over the policies for some yet-to-be-determined reward function. Recent work (forward-backward (FB) representation learning) has tried this, arguing that an unsupervised representation learning procedure can enable optimal control over arbitrary rewards without further fine-tuning. However, FB's training objective and learning behavior remain mysterious. In this paper, we demystify FB by clarifying when such representations can exist, what its objective optimizes, and how it converges in practice. We draw connections with rank matching, fitted Q-evaluation, and contraction mapping. Our analysis suggests a simplified unsupervised pre-training method for RL that, instead of enabling optimal control, performs one step of policy improvement. We call our proposed method one-step forward-backward representation learning (one-step FB). Experiments in didactic settings, as well as in 10 state-based and image-based continuous control domains, demonstrate that one-step FB converges to errors 10^5 smaller and improves zero-shot performance by +24% on average. Our project website is available at https://chongyi-zheng.github.io/onestep-fb.

Backward compatibility of model predictions is a desired property when updating a machine learning driven application. It allows to seamlessly improve the underlying model without introducing regression bugs. In classification tasks these bugs occur in the form of negative flips. This means an instance that was correctly classified by the old model is now classified incorrectly by the updated model. This has direct negative impact on the user experience of such systems e.g. a frequently used voice assistant query is suddenly misclassified. A common reason to update the model is when new training data becomes available and needs to be incorporated. Simply retraining the model with the updated data introduces the unwanted negative flips. We study the problem of regression during data updates and propose Backward Compatible Weight Interpolation (BCWI). This method interpolates between the weights of the old and new model and we show in extensive experiments that it reduces negative flips without sacrificing the improved accuracy of the new model. BCWI is straight forward to implement and does not increase inference cost. We also explore the use of importance weighting during interpolation and averaging the weights of multiple new models in order to further reduce negative flips.

Autoregressive language models are trained exclusively left-to-right. We explore the complementary factorization, training right-to-left at scale, and ask what reasoning patterns emerge when a model conditions on future context to predict the past. We train LEDOM, an open-source purely reverse autoregressive language model (2B/7B parameters, 435B tokens), and find it develops capabilities distinct from forward models, including abductive inference, question synthesis, and natural resolution of the reversal curse. We then explore one application of the reverse model: combining forward likelihood P(y mid x) with reverse posterior P(x mid y) through noisy channel duality. We propose Reverse Reward, which reranks forward outputs using reverse posterior estimates, and prove that bidirectional scoring penalizes hallucinated reasoning chains whose backward reconstruction degrades. Reverse Reward yields gains of up to 6.6\% on AIME 2024 and 15\% on AMC 2023 across multiple strong baselines. We release all models, code, and data here.

Search has been proposed as an effective method for self-improving language models and agentic systems, both for post-training sample generation and for inference. However, widely used methods such as best-of-N sampling and tree search face two fundamental limitations: they are guided by sparse verification signals, and they construct candidates primarily through autoregressive expansion, restricting exploration to regions with substantial model probability mass. To address these, we propose Bidirectional Evolutionary Search (BES), a search framework that couples forward candidate evolution with backward goal decomposition. In the forward search, BES augments standard expansion with evolution operators that recombine partial trajectories to generate candidates that are difficult to obtain from a single model rollout. In the backward search, BES recursively decomposes the original task into checkable subgoals, producing dense intermediate feedback that guides forward search. We provide theoretical motivation showing that candidates generated by expansion-only search are confined to a narrow entropy shell while evolutionary operators can escape it, and that backward search can exponentially reduce the number of required samples to find a correct answer. Experiments show that on challenging post-training tasks where mainstream post-training algorithms fail to improve, BES enables consistent gains, and on three open problem solving benchmarks at inference time, BES outperforms existing open-source frameworks in both average and best-case performance. Code and trained models are available at https://github.com/Embodied-Minds-Lab/BES.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

Chain-of-Thought (CoT) prompting in large language models (LLMs) has shown promising performance on mathematical reasoning tasks. Recently, Self-Consistency samples a diverse set of reasoning chains with different answers and chooses the answer by majority voting. Though effective, its performance cannot be further improved by sampling more reasoning chains. To address this problem, we propose to integrate backward reasoning into answer verification. We first mask a number in the question by {bf x}. The LLM is then asked to predict the masked number with a candidate answer A embedded in the template: ``If we know the answer to the above question is {A}, what is the value of unknown variable {bf x}?'' The LLM is expected to predict the masked number successfully if the provided candidate answer is correct. To further improve performance, we propose FOBAR (FOrward-BAckward Reasoning) to combine forward and backward reasoning for verifying candidate answers. Experiments are performed on six standard mathematical data sets and three LLMs (text-davinci-003, GPT-3.5-Turbo, GPT-4). Results show that FOBAR achieves state-of-the-art performance. In particular, FOBAR outperforms Self-Consistency which uses forward reasoning alone, demonstrating that combining forward and forward reasoning is better. It also outperforms existing verification methods, verifying the effectiveness of using the simple template in backward reasoning and the proposed combination.

In this study, we investigate the DIstribution Correction Estimation (DICE) methods, an important line of work in offline reinforcement learning (RL) and imitation learning (IL). DICE-based methods impose state-action-level behavior constraint, which is an ideal choice for offline learning. However, they typically perform much worse than current state-of-the-art (SOTA) methods that solely use action-level behavior constraint. After revisiting DICE-based methods, we find there exist two gradient terms when learning the value function using true-gradient update: forward gradient (taken on the current state) and backward gradient (taken on the next state). Using forward gradient bears a large similarity to many offline RL methods, and thus can be regarded as applying action-level constraint. However, directly adding the backward gradient may degenerate or cancel out its effect if these two gradients have conflicting directions. To resolve this issue, we propose a simple yet effective modification that projects the backward gradient onto the normal plane of the forward gradient, resulting in an orthogonal-gradient update, a new learning rule for DICE-based methods. We conduct thorough theoretical analyses and find that the projected backward gradient brings state-level behavior regularization, which reveals the mystery of DICE-based methods: the value learning objective does try to impose state-action-level constraint, but needs to be used in a corrected way. Through toy examples and extensive experiments on complex offline RL and IL tasks, we demonstrate that DICE-based methods using orthogonal-gradient updates (O-DICE) achieve SOTA performance and great robustness.

We propose the Compound BSDE method, a fully forward, deep-learning-based approach for solving a broad class of problems in financial mathematics, including optimal stopping. The method is based on a reformulation of option pricing problems in terms of a system of backward stochastic differential equations (BSDEs), which offers a new perspective on the numerical treatment of compound options and optimal stopping problems such as Bermudan option pricing. Building on the classical deep BSDE method for a single BSDE, we develop an algorithm for compound BSDEs and establish its convergence properties. In particular, we derive an a posteriori error estimate for the proposed method. Numerical experiments demonstrate the accuracy and computational efficiency of the approach, and illustrate its effectiveness for high-dimensional option pricing and optimal stopping problems.

Automatic differentiation (AD) in reverse mode (RAD) is a central component of deep learning and other uses of large-scale optimization. Commonly used RAD algorithms such as backpropagation, however, are complex and stateful, hindering deep understanding, improvement, and parallel execution. This paper develops a simple, generalized AD algorithm calculated from a simple, natural specification. The general algorithm is then specialized by varying the representation of derivatives. In particular, applying well-known constructions to a naive representation yields two RAD algorithms that are far simpler than previously known. In contrast to commonly used RAD implementations, the algorithms defined here involve no graphs, tapes, variables, partial derivatives, or mutation. They are inherently parallel-friendly, correct by construction, and usable directly from an existing programming language with no need for new data types or programming style, thanks to use of an AD-agnostic compiler plugin.

While the ``deep reasoning'' paradigm has spurred significant advances in verifiable domains like mathematics, its application to open-ended, creative generation remains a critical challenge. The two dominant methods for instilling reasoning -- reinforcement learning (RL) and instruction distillation -- falter in this area; RL struggles with the absence of clear reward signals and high-quality reward models, while distillation is prohibitively expensive and capped by the teacher model's capabilities. To overcome these limitations, we introduce REverse-Engineered Reasoning (REER), a new paradigm that fundamentally shifts the approach. Instead of building a reasoning process ``forwards'' through trial-and-error or imitation, REER works ``backwards'' from known-good solutions to computationally discover the latent, step-by-step deep reasoning process that could have produced them. Using this scalable, gradient-free approach, we curate and open-source DeepWriting-20K, a large-scale dataset of 20,000 deep reasoning trajectories for open-ended tasks. Our model, DeepWriter-8B, trained on this data, not only surpasses strong open-source baselines but also achieves performance competitive with, and at times superior to, leading proprietary models like GPT-4o and Claude 3.5.

This course, intended for undergraduates familiar with elementary calculus and linear algebra, introduces the extension of differential calculus to functions on more general vector spaces, such as functions that take as input a matrix and return a matrix inverse or factorization, derivatives of ODE solutions, and even stochastic derivatives of random functions. It emphasizes practical computational applications, such as large-scale optimization and machine learning, where derivatives must be re-imagined in order to be propagated through complicated calculations. The class also discusses efficiency concerns leading to "adjoint" or "reverse-mode" differentiation (a.k.a. "backpropagation"), and gives a gentle introduction to modern automatic differentiation (AD) techniques.

Backpropagation, the cornerstone of deep learning, is limited to computing gradients for continuous variables. This limitation poses challenges for problems involving discrete latent variables. To address this issue, we propose a novel approach to approximate the gradient of parameters involved in generating discrete latent variables. First, we examine the widely used Straight-Through (ST) heuristic and demonstrate that it works as a first-order approximation of the gradient. Guided by our findings, we propose ReinMax, which achieves second-order accuracy by integrating Heun's method, a second-order numerical method for solving ODEs. ReinMax does not require Hessian or other second-order derivatives, thus having negligible computation overheads. Extensive experimental results on various tasks demonstrate the superiority of ReinMax over the state of the art. Implementations are released at https://github.com/microsoft/ReinMax.

We introduce Reverse Derivative Ascent: a categorical analogue of gradient based methods for machine learning. Our algorithm is defined at the level of so-called reverse differential categories. It can be used to learn the parameters of models which are expressed as morphisms of such categories. Our motivating example is boolean circuits: we show how our algorithm can be applied to such circuits by using the theory of reverse differential categories. Note our methodology allows us to learn the parameters of boolean circuits directly, in contrast to existing binarised neural network approaches. Moreover, we demonstrate its empirical value by giving experimental results on benchmark machine learning datasets.

Remarkable progress has been made on automated reasoning with natural text, by using Language Models (LMs) and methods such as Chain-of-Thought and Selection-Inference. These techniques search for proofs in the forward direction from axioms to the conclusion, which suffers from a combinatorial explosion of the search space, and thus high failure rates for problems requiring longer chains of reasoning. The classical automated reasoning literature has shown that reasoning in the backward direction (i.e. from the intended conclusion to supporting axioms) is significantly more efficient at proof-finding. Importing this intuition into the LM setting, we develop a Backward Chaining algorithm, called LAMBADA, that decomposes reasoning into four sub-modules. These sub-modules are simply implemented by few-shot prompted LM inference. We show that LAMBADA achieves sizable accuracy boosts over state-of-the-art forward reasoning methods on challenging logical reasoning datasets, particularly when deep and accurate proof chains are required.

Although the existing causal inference literature focuses on the forward-looking perspective by estimating effects of causes, the backward-looking perspective can provide insights into causes of effects. In backward-looking causal inference, the probability of necessity measures the probability that a certain event is caused by the treatment given the observed treatment and outcome. Most existing results focus on binary outcomes. Motivated by applications with ordinal outcomes, we propose a general definition of the probability of necessity. However, identifying the probability of necessity is challenging because it involves the joint distribution of the potential outcomes. We propose a novel assumption of monotonic incremental treatment effect to identify the probability of necessity with ordinal outcomes. We also discuss the testable implications of this key identification assumption. When it fails, we derive explicit formulas of the sharp large-sample bounds on the probability of necessity.

Using token representation from bidirectional language models (LMs) such as BERT is still a widely used approach for token-classification tasks. Even though there exist much larger unidirectional LMs such as Llama-2, they are rarely used to replace the token representation of bidirectional LMs. In this work, we hypothesize that their lack of bidirectionality is keeping them behind. To that end, we propose to newly train a small backward LM and concatenate its representations to those of existing LM for downstream tasks. Through experiments in named entity recognition, we demonstrate that introducing backward model improves the benchmark performance more than 10 points. Furthermore, we show that the proposed method is especially effective for rare domains and in few-shot learning settings.

A supervised learning algorithm searches over a set of functions A to B parametrised by a space P to find the best approximation to some ideal function fcolon A to B. It does this by taking examples (a,f(a)) in Atimes B, and updating the parameter according to some rule. We define a category where these update rules may be composed, and show that gradient descent---with respect to a fixed step size and an error function satisfying a certain property---defines a monoidal functor from a category of parametrised functions to this category of update rules. This provides a structural perspective on backpropagation, as well as a broad generalisation of neural networks.

Computing the matrix square root or its inverse in a differentiable manner is important in a variety of computer vision tasks. Previous methods either adopt the Singular Value Decomposition (SVD) to explicitly factorize the matrix or use the Newton-Schulz iteration (NS iteration) to derive the approximate solution. However, both methods are not computationally efficient enough in either the forward pass or in the backward pass. In this paper, we propose two more efficient variants to compute the differentiable matrix square root. For the forward propagation, one method is to use Matrix Taylor Polynomial (MTP), and the other method is to use Matrix Pad\'e Approximants (MPA). The backward gradient is computed by iteratively solving the continuous-time Lyapunov equation using the matrix sign function. Both methods yield considerable speed-up compared with the SVD or the Newton-Schulz iteration. Experimental results on the de-correlated batch normalization and second-order vision transformer demonstrate that our methods can also achieve competitive and even slightly better performances. The code is available at https://github.com/KingJamesSong/FastDifferentiableMatSqrt{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}.

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.

This paper studies the original discrete-time denoising diffusion probabilistic model (DDPM) from a probabilistic point of view. We present three main theoretical results. First, we show that the time-dependent score function associated with the forward diffusion process admits a characterization as the backward component of a forward--backward stochastic differential equation (FBSDE). This result provides a structural description of the score function and clarifies how score estimation errors propagate along the reverse-time dynamics. As a by-product, we also obtain a system of semilinear parabolic PDEs for the score function. Second, we use tools from Schrödinger's problem to relate distributional errors arising in reverse time to corresponding errors in forward time. This approach allows us to control the reverse-time sampling error in a systematic way. Third, combining these results, we derive an explicit upper bound for the total variation distance between the sampling distribution of the discrete-time DDPM algorithm and the target data distribution under general finite noise schedules. The resulting bound separates the contributions of the learning error and the time discretization error. Our analysis highlights the intrinsic probabilistic structure underlying discrete-time DDPMs and provides a clearer understanding of the sources of error in their sampling procedure.

Catastrophic forgetting has been a major challenge in continual learning, where the model needs to learn new tasks with limited or no access to data from previously seen tasks. To tackle this challenge, methods based on knowledge distillation in feature space have been proposed and shown to reduce forgetting. However, most feature distillation methods directly constrain the new features to match the old ones, overlooking the need for plasticity. To achieve a better stability-plasticity trade-off, we propose Backward Feature Projection (BFP), a method for continual learning that allows the new features to change up to a learnable linear transformation of the old features. BFP preserves the linear separability of the old classes while allowing the emergence of new feature directions to accommodate new classes. BFP can be integrated with existing experience replay methods and boost performance by a significant margin. We also demonstrate that BFP helps learn a better representation space, in which linear separability is well preserved during continual learning and linear probing achieves high classification accuracy. The code can be found at https://github.com/rvl-lab-utoronto/BFP

We prove an inverse approximation theorem for the approximation of nonlinear sequence-to-sequence relationships using recurrent neural networks (RNNs). This is a so-called Bernstein-type result in approximation theory, which deduces properties of a target function under the assumption that it can be effectively approximated by a hypothesis space. In particular, we show that nonlinear sequence relationships that can be stably approximated by nonlinear RNNs must have an exponential decaying memory structure - a notion that can be made precise. This extends the previously identified curse of memory in linear RNNs into the general nonlinear setting, and quantifies the essential limitations of the RNN architecture for learning sequential relationships with long-term memory. Based on the analysis, we propose a principled reparameterization method to overcome the limitations. Our theoretical results are confirmed by numerical experiments. The code has been released in https://github.com/radarFudan/Curse-of-memory

We address the problem of performing backpropagation for computation graphs involving 3D transformation groups SO(3), SE(3), and Sim(3). 3D transformation groups are widely used in 3D vision and robotics, but they do not form vector spaces and instead lie on smooth manifolds. The standard backpropagation approach, which embeds 3D transformations in Euclidean spaces, suffers from numerical difficulties. We introduce a new library, which exploits the group structure of 3D transformations and performs backpropagation in the tangent spaces of manifolds. We show that our approach is numerically more stable, easier to implement, and beneficial to a diverse set of tasks. Our plug-and-play PyTorch library is available at https://github.com/princeton-vl/lietorch.

Reverse thinking plays a crucial role in human reasoning. Humans can reason not only from a problem to a solution but also in reverse, i.e., start from the solution and reason towards the problem. This often enhances overall reasoning performance as it enables consistency checks between their forward and backward thinking. To enable Large Language Models (LLMs) to perform reverse thinking, we introduce Reverse-Enhanced Thinking (RevThink), a framework composed of data augmentation and learning objectives. In RevThink, we augment the dataset by collecting structured forward-backward reasoning from a teacher model, consisting of: (1) the original question, (2) forward reasoning, (3) backward question, and (4) backward reasoning. We then employ three objectives to train a smaller student model in a multi-task learning fashion: (a) generate forward reasoning from a question, (b) generate a backward question from a question, and (c) generate backward reasoning from the backward question. Experiments across 12 datasets covering commonsense, math, and logical reasoning show an average 13.53% improvement over the student model's zero-shot performance and a 6.84% improvement over the strongest knowledge distillation baselines. Moreover, our method demonstrates sample efficiency -- using only 10% of the correct forward reasoning from the training data, it outperforms a standard fine-tuning method trained on 10x more forward reasoning. RevThink also exhibits strong generalization to out-of-distribution held-out datasets.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

We present IBR, an Iterative Backward Reasoning model to solve the proof generation tasks on rule-based Question Answering (QA), where models are required to reason over a series of textual rules and facts to find out the related proof path and derive the final answer. We handle the limitations of existed works in two folds: 1) enhance the interpretability of reasoning procedures with detailed tracking, by predicting nodes and edges in the proof path iteratively backward from the question; 2) promote the efficiency and accuracy via reasoning on the elaborate representations of nodes and history paths, without any intermediate texts that may introduce external noise during proof generation. There are three main modules in IBR, QA and proof strategy prediction to obtain the answer and offer guidance for the following procedure; parent node prediction to determine a node in the existing proof that a new child node will link to; child node prediction to find out which new node will be added to the proof. Experiments on both synthetic and paraphrased datasets demonstrate that IBR has better in-domain performance as well as cross-domain transferability than several strong baselines. Our code and models are available at https://github.com/find-knowledge/IBR .

Large language models (LLMs) have exhibited remarkable reasoning and planning capabilities. Most prior work in this area has used LLMs to reason through steps from an initial to a goal state or criterion, thereby effectively reasoning in a forward direction. Nonetheless, many planning problems exhibit an inherent asymmetry such that planning backward from the goal is significantly easier -- for example, if there are bottlenecks close to the goal. We take inspiration from this observation and demonstrate that this bias holds for LLM planning as well: planning performance in one direction correlates with the planning complexity of the problem in that direction. However, our experiments also reveal systematic biases which lead to poor planning in the backward direction. With this knowledge, we propose a backward planning algorithm for LLMs that first flips the problem and then plans forward in the flipped problem. This helps avoid the backward bias, generate more diverse candidate plans, and exploit asymmetries between the forward and backward directions in planning problems -- we find that combining planning in both directions with self-verification improves the overall planning success rates by 4-24% in three planning domains.

In "Backprop as functor", the authors show that the fundamental elements of deep learning -- gradient descent and backpropagation -- can be conceptualized as a strong monoidal functor Para(Euc)toLearn from the category of parameterized Euclidean spaces to that of learners, a category developed explicitly to capture parameter update and backpropagation. It was soon realized that there is an isomorphism LearncongPara(Slens), where Slens is the symmetric monoidal category of simple lenses as used in functional programming. In this note, we observe that Slens is a full subcategory of Poly, the category of polynomial functors in one variable, via the functor Amapsto Ay^A. Using the fact that (Poly,otimes) is monoidal closed, we show that a map Ato B in Para(Slens) has a natural interpretation in terms of dynamical systems (more precisely, generalized Moore machines) whose interface is the internal-hom type [Ay^A,By^B]. Finally, we review the fact that the category p-Coalg of dynamical systems on any p in Poly forms a topos, and consider the logical propositions that can be stated in its internal language. We give gradient descent as an example, and we conclude by discussing some directions for future work.

We perform an effective-theory analysis of forward-backward signal propagation in wide and deep Transformers, i.e., residual neural networks with multi-head self-attention blocks and multilayer perceptron blocks. This analysis suggests particular width scalings of initialization and training hyperparameters for these models. We then take up such suggestions, training Vision and Language Transformers in practical setups.

Backward Filtering Forward Guiding (BFFG) is a bidirectional algorithm proposed in Mider et al. [2021] and studied more in depth in a general setting in Van der Meulen and Schauer [2022]. In category theory, optics have been proposed for modelling systems with bidirectional data flow. We connect BFFG with optics and prove that different ways of composing the building blocks of BFFG correspond to equivalent optics.

The left-corner transformation (Rosenkrantz and Lewis, 1970) is used to remove left recursion from context-free grammars, which is an important step towards making the grammar parsable top-down with simple techniques. This paper generalizes prior left-corner transformations to support semiring-weighted production rules and to provide finer-grained control over which left corners may be moved. Our generalized left-corner transformation (GLCT) arose from unifying the left-corner transformation and speculation transformation (Eisner and Blatz, 2007), originally for logic programming. Our new transformation and speculation define equivalent weighted languages. Yet, their derivation trees are structurally different in an important way: GLCT replaces left recursion with right recursion, and speculation does not. We also provide several technical results regarding the formal relationships between the outputs of GLCT, speculation, and the original grammar. Lastly, we empirically investigate the efficiency of GLCT for left-recursion elimination from grammars of nine languages.

Backpropagation (BP), a foundational algorithm for training artificial neural networks, predominates in contemporary deep learning. Although highly successful, it is often considered biologically implausible. A significant limitation arises from the need for precise symmetry between connections in the backward and forward pathways to backpropagate gradient signals accurately, which is not observed in biological brains. Researchers have proposed several algorithms to alleviate this symmetry constraint, such as feedback alignment and direct feedback alignment. However, their divergence from backpropagation dynamics presents challenges, particularly in deeper networks and convolutional layers. Here we introduce the Product Feedback Alignment (PFA) algorithm. Our findings demonstrate that PFA closely approximates BP and achieves comparable performance in deep convolutional networks while avoiding explicit weight symmetry. Our results offer a novel solution to the longstanding weight symmetry problem, leading to more biologically plausible learning in deep convolutional networks compared to earlier methods.

"Forward-only" algorithms, which train neural networks while avoiding a backward pass, have recently gained attention as a way of solving the biologically unrealistic aspects of backpropagation. Here, we first address compelling challenges related to the "forward-only" rules, which include reducing the performance gap with backpropagation and providing an analytical understanding of their dynamics. To this end, we show that the forward-only algorithm with top-down feedback is well-approximated by an "adaptive-feedback-alignment" algorithm, and we analytically track its performance during learning in a prototype high-dimensional setting. Then, we compare different versions of forward-only algorithms, focusing on the Forward-Forward and PEPITA frameworks, and we show that they share the same learning principles. Overall, our work unveils the connections between three key neuro-inspired learning rules, providing a link between "forward-only" algorithms, i.e., Forward-Forward and PEPITA, and an approximation of backpropagation, i.e., Feedback Alignment.

Large Language Models (LLMs) are typically trained to predict in the forward direction of time. However, recent works have shown that prompting these models to look back and critique their own generations can produce useful feedback. Motivated by this, we explore the question of whether LLMs can be empowered to think (predict and score) backwards to provide unsupervised feedback that complements forward LLMs. Towards this, we introduce Time Reversed Language Models (TRLMs), which can score and generate queries when conditioned on responses, effectively functioning in the reverse direction of time. Further, to effectively infer in the response to query direction, we pre-train and fine-tune a language model (TRLM-Ba) in the reverse token order from scratch. We show empirically (and theoretically in a stylized setting) that time-reversed models can indeed complement forward model predictions when used to score the query given response for re-ranking multiple forward generations. We obtain up to 5\% improvement on the widely used AlpacaEval Leaderboard over the competent baseline of best-of-N re-ranking using self log-perplexity scores. We further show that TRLM scoring outperforms conventional forward scoring of response given query, resulting in significant gains in applications such as citation generation and passage retrieval. We next leverage the generative ability of TRLM to augment or provide unsupervised feedback to input safety filters of LLMs, demonstrating a drastic reduction in false negative rate with negligible impact on false positive rates against several attacks published on the popular JailbreakBench leaderboard.

Variable-order Markov models generate sequences over a finite alphabet by conditioning each symbol on the longest available suffix of the generated history. Regular constraints, by contrast, describe finite-horizon control requirements by an automaton: fixed positions, forced endings, metrical patterns, and forbidden copied fragments are all special cases. Existing exact methods already handle regular constraints with belief propagation for first-order Markov chains. The contribution here is the variable-order extension: identifying the state space on which the existing BP-regular machinery must be run when the generator is a variable-order/backoff model. A first-order constraint layer can enforce useful support conditions, but it computes future mass after merging histories that a variable-order generator deliberately keeps distinct. We formalize this mismatch and give the sparse construction obtained by replacing the first-order Markov state with the observed context state, then taking the standard product with the regular constraint automaton. For a fixed trained context graph and automaton, inference is linear in the sequence horizon; in general it is polynomial in the number of reachable product edges. This gives the correct variable-order distribution conditioned on regular constraints without expanding to all K-tuples. The same finite-source interface supports reversible data augmentation by inverse count lookup, matching materialized transposition augmentation without storing transformed corpora. We also separate exact BP inference from generation-time backoff policies, such as singleton avoidance, whose stochastic semantics must be made explicit if exactness is claimed.

The aim of this paper is to introduce a new learning procedure for neural networks and to demonstrate that it works well enough on a few small problems to be worth further investigation. The Forward-Forward algorithm replaces the forward and backward passes of backpropagation by two forward passes, one with positive (i.e. real) data and the other with negative data which could be generated by the network itself. Each layer has its own objective function which is simply to have high goodness for positive data and low goodness for negative data. The sum of the squared activities in a layer can be used as the goodness but there are many other possibilities, including minus the sum of the squared activities. If the positive and negative passes could be separated in time, the negative passes could be done offline, which would make the learning much simpler in the positive pass and allow video to be pipelined through the network without ever storing activities or stopping to propagate derivatives.

Evaluation of counterfactual queries (e.g., "If A were true, would C have been true?") is important to fault diagnosis, planning, determination of liability, and policy analysis. We present a method of revaluating counterfactuals when the underlying causal model is represented by structural models - a nonlinear generalization of the simultaneous equations models commonly used in econometrics and social sciences. This new method provides a coherent means for evaluating policies involving the control of variables which, prior to enacting the policy were influenced by other variables in the system.

Large language models (LLMs) have a surprising failure: when trained on "A has a feature B", they do not generalize to "B is a feature of A", which is termed the Reversal Curse. Even when training with trillions of tokens this issue still appears due to Zipf's law - hence even if we train on the entire internet. This work proposes an alternative training scheme, called reverse training, whereby all words are used twice, doubling the amount of available tokens. The LLM is trained in both forward and reverse directions by reversing the training strings while preserving (i.e., not reversing) chosen substrings, such as entities. We show that data-matched reverse-trained models provide superior performance to standard models on standard tasks, and compute-matched reverse-trained models provide far superior performance on reversal tasks, helping resolve the reversal curse issue.

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

Zero-shot reinforcement learning (RL) promises to provide agents that can perform any task in an environment after an offline pre-training phase. Forward-backward (FB) representations represent remarkable progress towards this ideal, achieving 85% of the performance of task-specific agents in this setting. However, such performance is contingent on access to large and diverse datasets for pre-training, which cannot be expected for most real problems. Here, we explore how FB performance degrades when trained on small datasets that lack diversity, and mitigate it with conservatism, a well-established feature of performant offline RL algorithms. We evaluate our family of methods across various datasets, domains and tasks, reaching 150% of vanilla FB performance in aggregate. Somewhat surprisingly, conservative FB algorithms also outperform the task-specific baseline, despite lacking access to reward labels and being required to maintain policies for all tasks. Conservative FB algorithms perform no worse than FB on full datasets, and so present little downside over their predecessor. Our code is available open-source via https://enjeeneer.io/projects/conservative-world-models/.

A multilayer perceptron can behave as a generative classifier by applying bidirectional learning (BL). It consists of training an undirected neural network to map input to output and vice-versa; therefore it can produce a classifier in one direction, and a generator in the opposite direction for the same data. The learning process of BL tries to reproduce the neuroplasticity stated in Hebbian theory using only backward propagation of errors. In this paper, two novel learning techniques are introduced which use BL for improving robustness to white noise static and adversarial examples. The first method is bidirectional propagation of errors, which the error propagation occurs in backward and forward directions. Motivated by the fact that its generative model receives as input a constant vector per class, we introduce as a second method the hybrid adversarial networks (HAN). Its generative model receives a random vector as input and its training is based on generative adversarial networks (GAN). To assess the performance of BL, we perform experiments using several architectures with fully and convolutional layers, with and without bias. Experimental results show that both methods improve robustness to white noise static and adversarial examples, and even increase accuracy, but have different behavior depending on the architecture and task, being more beneficial to use the one or the other. Nevertheless, HAN using a convolutional architecture with batch normalization presents outstanding robustness, reaching state-of-the-art accuracy on adversarial examples of hand-written digits.

We expose a surprising failure of generalization in auto-regressive large language models (LLMs). If a model is trained on a sentence of the form "A is B", it will not automatically generalize to the reverse direction "B is A". This is the Reversal Curse. For instance, if a model is trained on "Olaf Scholz was the ninth Chancellor of Germany", it will not automatically be able to answer the question, "Who was the ninth Chancellor of Germany?". Moreover, the likelihood of the correct answer ("Olaf Scholz") will not be higher than for a random name. Thus, models exhibit a basic failure of logical deduction and do not generalize a prevalent pattern in their training set (i.e. if "A is B'' occurs, "B is A" is more likely to occur). We provide evidence for the Reversal Curse by finetuning GPT-3 and Llama-1 on fictitious statements such as "Uriah Hawthorne is the composer of 'Abyssal Melodies'" and showing that they fail to correctly answer "Who composed 'Abyssal Melodies?'". The Reversal Curse is robust across model sizes and model families and is not alleviated by data augmentation. We also evaluate ChatGPT (GPT-3.5 and GPT-4) on questions about real-world celebrities, such as "Who is Tom Cruise's mother? [A: Mary Lee Pfeiffer]" and the reverse "Who is Mary Lee Pfeiffer's son?". GPT-4 correctly answers questions like the former 79% of the time, compared to 33% for the latter. This shows a failure of logical deduction that we hypothesize is caused by the Reversal Curse. Code is available at https://github.com/lukasberglund/reversal_curse.

Modern retrieval system often requires recomputing the representation of every piece of data in the gallery when updating to a better representation model. This process is known as backfilling and can be especially costly in the real world where the gallery often contains billions of samples. Recently, researchers have proposed the idea of Backward Compatible Training (BCT) where the new representation model can be trained with an auxiliary loss to make it backward compatible with the old representation. In this way, the new representation can be directly compared with the old representation, in principle avoiding the need for any backfilling. However, followup work shows that there is an inherent tradeoff where a backward compatible representation model cannot simultaneously maintain the performance of the new model itself. This paper reports our ``not-so-surprising'' finding that adding extra dimensions to the representation can help here. However, we also found that naively increasing the dimension of the representation did not work. To deal with this, we propose Backward-compatible Training with a novel Basis Transformation (BT^2). A basis transformation (BT) is basically a learnable set of parameters that applies an orthonormal transformation. Such a transformation possesses an important property whereby the original information contained in its input is retained in its output. We show in this paper how a BT can be utilized to add only the necessary amount of additional dimensions. We empirically verify the advantage of BT^2 over other state-of-the-art methods in a wide range of settings. We then further extend BT^2 to other challenging yet more practical settings, including significant change in model architecture (CNN to Transformers), modality change, and even a series of updates in the model architecture mimicking the evolution of deep learning models.

Backpropagation, which uses the chain rule, is the de-facto standard algorithm for optimizing neural networks nowadays. Recently, Hinton (2022) proposed the forward-forward algorithm, a promising alternative that optimizes neural nets layer-by-layer, without propagating gradients throughout the network. Although such an approach has several advantages over back-propagation and shows promising results, the fact that each layer is being trained independently limits the optimization process. Specifically, it prevents the network's layers from collaborating to learn complex and rich features. In this work, we study layer collaboration in the forward-forward algorithm. We show that the current version of the forward-forward algorithm is suboptimal when considering information flow in the network, resulting in a lack of collaboration between layers of the network. We propose an improved version that supports layer collaboration to better utilize the network structure, while not requiring any additional assumptions or computations. We empirically demonstrate the efficacy of the proposed version when considering both information flow and objective metrics. Additionally, we provide a theoretical motivation for the proposed method, inspired by functional entropy theory.

Large language models (LLMs) have recently emerged as powerful tools for tackling many language-processing tasks. Despite their success, training and fine-tuning these models is still far too computationally and memory intensive. In this paper, we identify and characterise the important components needed for effective model convergence using gradient descent. In doing so we find that the intermediate activations used to implement backpropagation can be excessively compressed without incurring any degradation in performance. This result leads us to a cheap and memory-efficient algorithm for both fine-tuning and pre-training LLMs. The proposed algorithm simply divides the tokens up into smaller sub-tokens before projecting them onto a fixed 1-dimensional subspace during the forward pass. These features are then coarsely reconstructed during the backward pass to implement the update rules. We confirm the effectiveness of our algorithm as being complimentary to many state-of-the-art PEFT methods on the VTAB-1k fine-tuning benchmark. Furthermore, we outperform QLoRA for fine-tuning LLaMA and show competitive performance against other memory-efficient pre-training methods on the large-scale C4 dataset.

Large language models (LLMs) are capable of answering knowledge-intensive complex questions with chain-of-thought (CoT) reasoning. However, they tend to generate factually incorrect reasoning steps when the required knowledge is not available or up-to-date in models' parameters. Recent works turn to retrieving external knowledge to augment CoT reasoning. Despite being promising, these chain-based methods suffer from: 1) Negative retrieval. Unnecessary or incorrect retrieval may mislead the reasoning; 2) Limited sight. Lacking the ability to look backward or forward, a local error in one step will propagate along the chain. In this paper, we propose a novel approach: Probabilistic Tree-of-thought Reasoning (ProbTree). First, LLMs translate a complex question into a query tree, in which each non-root node denotes a sub-question of its parent node. Then, probabilistic reasoning is conducted over the tree, by solving questions from leaf to root considering the confidence of both question decomposing and answering. During reasoning, for leaf nodes, LLMs choose a more confident answer from Closed-book QA that employs parametric knowledge and Open-book QA that employs retrieved external knowledge, thus eliminating the negative retrieval problem. For non-leaf nodes, with the hierarchical structure, LLMs have broader sights and are able to globally reason with the information from child nodes, thus recovering from local errors. The experiments on three Complex QA datasets under the open-domain setting show that our approach outperforms SOTA methods significantly, demonstrating the effect of probabilistic tree-of-thought reasoning.

Recurrent neural networks (RNNs) have recently demonstrated strong performance and faster inference than Transformers at comparable parameter budgets. However, the recursive gradient computation with the backpropagation through time (or BPTT) algorithm remains the major computational bottleneck. In this work, we propose a novel method that replaces BPTT with a fixed gradient feedback mechanism, yielding an efficient approximation of the exact gradient propagation based on the assumption of time stationarity. Our approach leverages state-space model (SSM) principles to define a structured feedback matrix that directly propagates gradients from future time steps. This formulation bypasses the need for recursive gradient backpropagation, significantly reducing training overhead while preserving the network's ability to capture long-term dependencies. The experiments on language modeling benchmarks exhibit competitive perplexity scores, while significantly reducing the training costs. These promising results suggest that designing a feedback method like an SSM can fully exploit the efficiency advantages of RNNs for many practical applications.

Neural networks are trained to learn an approximate mapping from an input domain to a target domain. Incorporating prior knowledge about true mappings is critical to learning a useful approximation. With current architectures, it is challenging to enforce structure on the derivatives of the input-output mapping. We propose to use a neural network to directly learn the Jacobian of the input-output function, which allows easy control of the derivative. We focus on structuring the derivative to allow invertibility and also demonstrate that other useful priors, such as k-Lipschitz, can be enforced. Using this approach, we can learn approximations to simple functions that are guaranteed to be invertible and easily compute the inverse. We also show similar results for 1-Lipschitz functions.

This monograph presents the core principles that have guided the development of diffusion models, tracing their origins and showing how diverse formulations arise from shared mathematical ideas. Diffusion modeling starts by defining a forward process that gradually corrupts data into noise, linking the data distribution to a simple prior through a continuum of intermediate distributions. The goal is to learn a reverse process that transforms noise back into data while recovering the same intermediates. We describe three complementary views. The variational view, inspired by variational autoencoders, sees diffusion as learning to remove noise step by step. The score-based view, rooted in energy-based modeling, learns the gradient of the evolving data distribution, indicating how to nudge samples toward more likely regions. The flow-based view, related to normalizing flows, treats generation as following a smooth path that moves samples from noise to data under a learned velocity field. These perspectives share a common backbone: a time-dependent velocity field whose flow transports a simple prior to the data. Sampling then amounts to solving a differential equation that evolves noise into data along a continuous trajectory. On this foundation, the monograph discusses guidance for controllable generation, efficient numerical solvers, and diffusion-motivated flow-map models that learn direct mappings between arbitrary times. It provides a conceptual and mathematically grounded understanding of diffusion models for readers with basic deep-learning knowledge.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

In this paper, we establish an analytic framework for studying set-valued backward stochastic differential equations (set-valued BSDE), motivated largely by the current studies of dynamic set-valued risk measures for multi-asset or network-based financial models. Our framework will make use of the notion of Hukuhara difference between sets, in order to compensate the lack of "inverse" operation of the traditional Minkowski addition, whence the vector space structure in set-valued analysis. While proving the well-posedness of a class of set-valued BSDEs, we shall also address some fundamental issues regarding generalized Aumann-Itô integrals, especially when it is connected to the martingale representation theorem. In particular, we propose some necessary extensions of the integral that can be used to represent set-valued martingales with non-singleton initial values. This extension turns out to be essential for the study of set-valued BSDEs.

Diffusion models are often introduced from multiple perspectives, such as VAEs, score matching, or flow matching, accompanied by dense and technically demanding mathematics that can be difficult for beginners to grasp. One classic question is: how does the reverse process invert the forward process to generate data from pure noise? This article systematically organizes the diffusion model from a fresh Langevin perspective, offering a simpler, clearer, and more intuitive answer. We also address the following questions: how can ODE-based and SDE-based diffusion models be unified under a single framework? Why are diffusion models theoretically superior to ordinary VAEs? Why is flow matching not fundamentally simpler than denoising or score matching, but equivalent under maximum-likelihood? We demonstrate that the Langevin perspective offers clear and straightforward answers to these questions, bridging existing interpretations of diffusion models, showing how different formulations can be converted into one another within a common framework, and offering pedagogical value for both learners and experienced researchers seeking deeper intuition.

We present semantic correctness proofs of automatic differentiation (AD). We consider a forward-mode AD method on a higher order language with algebraic data types, and we characterise it as the unique structure preserving macro given a choice of derivatives for basic operations. We describe a rich semantics for differentiable programming, based on diffeological spaces. We show that it interprets our language, and we phrase what it means for the AD method to be correct with respect to this semantics. We show that our characterisation of AD gives rise to an elegant semantic proof of its correctness based on a gluing construction on diffeological spaces. We explain how this is, in essence, a logical relations argument. Throughout, we show how the analysis extends to AD methods for computing higher order derivatives using a Taylor approximation.

Understanding how Transformer-based Language Models (LMs) learn and recall information is a key goal of the deep learning community. Recent interpretability methods project weights and hidden states obtained from the forward pass to the models' vocabularies, helping to uncover how information flows within LMs. In this work, we extend this methodology to LMs' backward pass and gradients. We first prove that a gradient matrix can be cast as a low-rank linear combination of its forward and backward passes' inputs. We then develop methods to project these gradients into vocabulary items and explore the mechanics of how new information is stored in the LMs' neurons.

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

We present semantic correctness proofs of Automatic Differentiation (AD). We consider a forward-mode AD method on a higher order language with algebraic data types, and we characterise it as the unique structure preserving macro given a choice of derivatives for basic operations. We describe a rich semantics for differentiable programming, based on diffeological spaces. We show that it interprets our language, and we phrase what it means for the AD method to be correct with respect to this semantics. We show that our characterisation of AD gives rise to an elegant semantic proof of its correctness based on a gluing construction on diffeological spaces. We explain how this is, in essence, a logical relations argument. Finally, we sketch how the analysis extends to other AD methods by considering a continuation-based method.

Autoregressive models accumulate error over long rollouts, yet at deployment there is no ground truth to measure it against. We train a single conditional latent diffusion model that steps a dynamical system forward or backward in time via a direction flag, and show that this bidirectionality supplies a measurement-free test-time error signal: rolling forward i steps and then backward i steps must return the model to its start, so the round-trip discrepancy C_i is a self-supervised proxy for the unobservable rollout error: no ensembles, no held-out data, no governing equations, for one extra rollout. We validate on compressible magnetohydrodynamics (MHD), an astrophysical turbulent radiative mixing layer, and natural face videos (CelebV-HQ). On held-out MHD trajectories, C_i ranks rollout error (Spearman 0.91-0.98 at fixed depth; 0.69 pm 0.16 within trajectories), and a simple calibrator fit on training rollouts predicts its magnitude to within 1.14times (68%) and 1.29times (95%) with near-nominal coverage - one nat beyond a depth-only predictor, transferring to all six decoded physical fields. The same signal flags the out-of-distribution Orszag-Tang vortex (AUROC 0.98; 1.0 by depth 10) exactly where sampling-dispersion baselines invert, and it cuts incurred error by 15% at 80% coverage - three times the depth-only baseline. Bidirectional training comes at negative cost, beating direction specialists in both directions, and the backward direction doubles as a fast inverse solver. On LE-PDE-UQ's turbulent Navier-Stokes benchmark, a single bidirectional model reaches accuracy within 1.3times of their ten-model ensemble at a tenth of the training cost, with the best training-free pixel-level calibration. Round-trip consistency turns reversibility into a practical trust signal for generative models.

We study how the next-token prediction of an autoregressive Transformer language model changes under small perturbations of earlier input token embeddings. Motivated by operator learning and iterative solvers for differential equations, we investigate how the influence of one token on another decays with distance in a trained model. In multilevel methods for differential equations, such as domain decomposition, multigrid, and multilevel preconditioning, one often exploits a separation between strong local interactions and weaker but essential global interactions. The latter correspond to the long tail of the Green's function and are typically handled by a coarse-level operator. Inspired by this perspective, we compute an empirical, distance-resolved gradient profile of token dependencies using autograd. Experiments on trained Pythia models and Qwen2.5-0.5B show that, over the measured distance range, the median Jacobian sensitivity is much better described by a power-law-type decay than by an exponential alternative: the diagonal-normalized profile is well described by $overline G(r) approx γ+β(r+1)^{-p} with exponents p \approx 0.7--0.9 (typically 0.8--0.9$). This behavior appears on coherent text from Gutenberg and WikiText-103. Token-shuffling experiments show that the power-law profile persists even when syntax and prediction quality collapse, whereas randomly initialized models do not exhibit it. The slowly decaying long-range sensitivity thus appears to be a learned property of trained autoregressive Transformer operators. These findings suggest that hierarchical or coarse-level mechanisms in language models may be able to exploit the long-tailed sensitivity profiles.

Back-translation has proven to be an effective method to utilize monolingual data in neural machine translation (NMT), and iteratively conducting back-translation can further improve the model performance. Selecting which monolingual data to back-translate is crucial, as we require that the resulting synthetic data are of high quality and reflect the target domain. To achieve these two goals, data selection and weighting strategies have been proposed, with a common practice being to select samples close to the target domain but also dissimilar to the average general-domain text. In this paper, we provide insights into this commonly used approach and generalize it to a dynamic curriculum learning strategy, which is applied to iterative back-translation models. In addition, we propose weighting strategies based on both the current quality of the sentence and its improvement over the previous iteration. We evaluate our models on domain adaptation, low-resource, and high-resource MT settings and on two language pairs. Experimental results demonstrate that our methods achieve improvements of up to 1.8 BLEU points over competitive baselines.

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.

Reverse-mode differentiation is used for optimization, but it introduces references, which break the purity of the underlying programs, making them notoriously harder to optimize. We present a reverse-mode differentiation on a purely functional language with array operations. It is the first one to deliver a provably efficient, purely functional, and denotationally correct reverse-mode differentiation. We show that our transformation is semantically correct and verifies the cheap gradient principle. Inspired by PROPs and compilation to categories, we introduce a novel intermediate representation that we call 'unary form'. Our reverse-mode transformation is factored as a compilation scheme through this intermediate representation. We obtain provably efficient gradients by performing general partial evaluation optimizations after our reverse-mode transformation, as opposed to manually derived ones. For simple first-order programs, the obtained output programs resemble static-single-assignment (SSA) code. We emphasize the modularity of our approach and show how our language can easily be enriched with more optimized primitives, as required for some speed-ups in practice.

Diffusion models are a powerful generative framework, but come with expensive inference. Existing acceleration methods often compromise image quality or fail under complex conditioning when operating in an extremely low-step regime. In this work, we propose a novel distillation framework tailored to enable high-fidelity, diverse sample generation using just one to three steps. Our approach comprises three key components: (i) Backward Distillation, which mitigates training-inference discrepancies by calibrating the student on its own backward trajectory; (ii) Shifted Reconstruction Loss that dynamically adapts knowledge transfer based on the current time step; and (iii) Noise Correction, an inference-time technique that enhances sample quality by addressing singularities in noise prediction. Through extensive experiments, we demonstrate that our method outperforms existing competitors in quantitative metrics and human evaluations. Remarkably, it achieves performance comparable to the teacher model using only three denoising steps, enabling efficient high-quality generation.

On-policy distillation transfers reasoning capabilities by training a student model on its own generated trajectories using token-level feedback from a teacher. However, we identify a critical bottleneck, Supervision Fidelity Decay (SFD): as student-generated prefixes lengthen, the teacher's next-token distribution becomes less confident and less discriminative. Consequently, the teacher-dependent corrective signal in reverse-KL distillation weakens, causing student drift to compound across long reasoning chains. To mitigate SFD, we introduce Lookahead Group Reward (\ours{)}. Building on the insight that next-step teacher confidence reflects the discriminative strength of future reverse-KL supervision, evaluates the student's top-K candidate tokens by the teacher confidence they induce at the subsequent step and assigns a group-normalized reward. To maintain computational efficiency, we further design an entropy-triggered tree-attention mechanism. Across six math and code benchmarks, improves mean@8 by 2.57 points over OPD for a 7B student, with gains increasing in longer-generation and reaching +4.92 points on AIME-26 at 39k tokens.

Open-ended text generation with autoregressive language models (LMs) is one of the core tasks in natural language processing. However, maximization-based decoding methods (e.g., greedy/beam search) often lead to the degeneration problem, i.e., the generated text is unnatural and contains undesirable repetitions. Existing solutions to this problem either introduce randomness prone to incoherence or require a look-ahead mechanism that demands extra computational overhead. In this study, we formulate open-ended text generation from a new perspective, i.e., we view it as an exploration process within a directed graph. Thereby, we understand the phenomenon of degeneration as circular loops within the directed graph. Based on our formulation, we propose a novel decoding method -- momentum decoding -- which encourages the LM to greedily explore new nodes outside the current graph. Meanwhile, it also allows the LM to return to the existing nodes with a momentum downgraded by a pre-defined resistance function. We extensively test our approach on three benchmarks from different domains through automatic and human evaluations. The results show that momentum decoding performs comparably with the current state of the art while enjoying notably improved inference speed and computation FLOPs. Furthermore, we conduct a detailed analysis to reveal the merits and inner workings of our approach. Our codes and other related resources are publicly available at https://github.com/gmftbyGMFTBY/MomentumDecoding.

Instruction following (IF) is a critical capability for large language models (LLMs). However, handling complex instructions with multiple constraints remains challenging. Previous methods typically select preference pairs based on the number of constraints they satisfy, introducing noise where chosen examples may fail to follow some constraints and rejected examples may excel in certain respects over the chosen ones. To address the challenge of aligning with multiple preferences, we propose a simple yet effective method called Reverse Preference Optimization (RPO). It mitigates noise in preference pairs by dynamically reversing the constraints within the instruction to ensure the chosen response is perfect, alleviating the burden of extensive sampling and filtering to collect perfect responses. Besides, reversal also enlarges the gap between chosen and rejected responses, thereby clarifying the optimization direction and making it more robust to noise. We evaluate RPO on two multi-turn IF benchmarks, Sysbench and Multi-IF, demonstrating average improvements over the DPO baseline of 4.6 and 2.5 points (on Llama-3.1 8B), respectively. Moreover, RPO scales effectively across model sizes (8B to 70B parameters), with the 70B RPO model surpassing GPT-4o.

The "Reversal Curse" refers to the scenario where auto-regressive decoder large language models (LLMs), such as ChatGPT, trained on "A is B" fail to learn "B is A", demonstrating a basic failure of logical deduction. This raises a red flag in the use of GPT models for certain general tasks such as constructing knowledge graphs, considering their adherence to this symmetric principle. In our study, we examined a bidirectional LLM, BERT, and found that it is immune to the reversal curse. Driven by ongoing efforts to construct biomedical knowledge graphs with LLMs, we also embarked on evaluating more complex but essential deductive reasoning capabilities. This process included first training encoder and decoder language models to master the intersection (cap) and union (cup) operations on two sets and then moving on to assess their capability to infer different combinations of union (cup) and intersection (cap) operations on three newly created sets. The findings showed that while both encoder and decoder language models, trained for tasks involving two sets (union/intersection), were proficient in such scenarios, they encountered difficulties when dealing with operations that included three sets (various combinations of union and intersection). Our research highlights the distinct characteristics of encoder and decoder models in simple and complex logical reasoning. In practice, the choice between BERT and GPT should be guided by the specific requirements and nature of the task at hand, leveraging their respective strengths in bidirectional context comprehension and sequence prediction.

Temporal data such as time series can be viewed as discretized measurements of the underlying function. To build a generative model for such data we have to model the stochastic process that governs it. We propose a solution by defining the denoising diffusion model in the function space which also allows us to naturally handle irregularly-sampled observations. The forward process gradually adds noise to functions, preserving their continuity, while the learned reverse process removes the noise and returns functions as new samples. To this end, we define suitable noise sources and introduce novel denoising and score-matching models. We show how our method can be used for multivariate probabilistic forecasting and imputation, and how our model can be interpreted as a neural process.

Few-step video generation has been significantly advanced by consistency distillation. However, the performance of consistency-distilled models often degrades as more sampling steps are allocated at test time, limiting their effectiveness for any-step video diffusion. This limitation arises because consistency distillation replaces the original probability-flow ODE trajectory with a consistency-sampling trajectory, weakening the desirable test-time scaling behavior of ODE sampling. To address this limitation, we introduce AnyFlow, the first any-step video diffusion distillation framework based on flow maps. Instead of distilling a model for only a few fixed sampling steps, AnyFlow optimizes the full ODE sampling trajectory. To this end, we shift the distillation target from endpoint consistency mapping (z_{t}rightarrow z_{0}) to flow-map transition learning (z_{t}rightarrow z_{r}) over arbitrary time intervals. We further propose Flow Map Backward Simulation, which decomposes a full Euler rollout into shortcut flow-map transitions, enabling efficient on-policy distillation that reduces test-time errors (i.e., discretization error in few-step sampling and exposure bias in causal generation). Extensive experiments across both bidirectional and causal architectures, at scales ranging from 1.3B to 14B parameters, demonstrate that AnyFlow achieves performance matches or surpasses consistency-based counterparts in the few-step regime, while scaling with sampling step budgets.

Backpropagation is still the de facto algorithm used today to train neural networks. With the exponential growth of recent architectures, the computational cost of this algorithm also becomes a burden. The recent PEPITA and forward-only frameworks have proposed promising alternatives, but they failed to scale up to a handful of hidden layers, yet limiting their use. In this paper, we first analyze theoretically the main limitations of these approaches. It allows us the design of a forward-only algorithm, which is equivalent to backpropagation under the linear and orthogonal assumptions. By relaxing the linear assumption, we then introduce FOTON (Forward-Only Training of Orthogonal Networks) that bridges the gap with the backpropagation algorithm. Experimental results show that it outperforms PEPITA, enabling us to train neural networks of any depth, without the need for a backward pass. Moreover its performance on convolutional networks clearly opens up avenues for its application to more advanced architectures. The code is open-sourced at https://github.com/p0lcAi/FOTON .

Diffusion language models enable parallel token generation through block-wise decoding, but their irreversible commitments can lead to stagnation, where the reverse diffusion process fails to make further progress under a suboptimal context.We propose Reversible Diffusion Decoding (RDD), a decoding framework that introduces reversibility into block-wise diffusion generation. RDD detects stagnation as a state-dependent failure of the reverse process and enables efficient backtracking to earlier blocks without recomputation via cached model states. To avoid repeated failure trajectories, RDD applies confidence-guided re-masking to selectively reinitialize uncertain tokens while preserving reliable context.This reversible formulation allows decoding to recover from early commitment errors while maintaining the parallel efficiency of diffusion-based generation. Experiments show that RDD improves generation robustness and quality over baselines with minimal computational overhead.

Although many large language models (LLMs) have been trained to refuse harmful requests, they are still vulnerable to jailbreaking attacks, which rewrite the original prompt to conceal its harmful intent. In this paper, we propose a new method for defending LLMs against jailbreaking attacks by ``backtranslation''. Specifically, given an initial response generated by the target LLM from an input prompt, our backtranslation prompts a language model to infer an input prompt that can lead to the response. The inferred prompt is called the backtranslated prompt which tends to reveal the actual intent of the original prompt, since it is generated based on the LLM's response and is not directly manipulated by the attacker. We then run the target LLM again on the backtranslated prompt, and we refuse the original prompt if the model refuses the backtranslated prompt. We explain that the proposed defense provides several benefits on its effectiveness and efficiency. We empirically demonstrate that our defense significantly outperforms the baselines, in the cases that are hard for the baselines, and our defense also has little impact on the generation quality for benign input prompts.

Backpropagation (BP) is the most successful and widely used algorithm in deep learning. However, the computations required by BP are challenging to reconcile with known neurobiology. This difficulty has stimulated interest in more biologically plausible alternatives to BP. One such algorithm is the inference learning algorithm (IL). IL has close connections to neurobiological models of cortical function and has achieved equal performance to BP on supervised learning and auto-associative tasks. In contrast to BP, however, the mathematical foundations of IL are not well-understood. Here, we develop a novel theoretical framework for IL. Our main result is that IL closely approximates an optimization method known as implicit stochastic gradient descent (implicit SGD), which is distinct from the explicit SGD implemented by BP. Our results further show how the standard implementation of IL can be altered to better approximate implicit SGD. Our novel implementation considerably improves the stability of IL across learning rates, which is consistent with our theory, as a key property of implicit SGD is its stability. We provide extensive simulation results that further support our theoretical interpretations and also demonstrate IL achieves quicker convergence when trained with small mini-batches while matching the performance of BP for large mini-batches.

The reversal curse -- a language model's (LM) inability to infer an unseen fact ``B is A'' from a learned fact ``A is B'' -- is widely considered a fundamental limitation. We show that this is not an inherent failure but an artifact of how models encode knowledge. By training LMs from scratch on a synthetic dataset of relational knowledge graphs, we demonstrate that bilinear relational structure emerges in their hidden representations. This structure substantially alleviates the reversal curse, enabling LMs to infer unseen reverse facts. Crucially, we also find that this bilinear structure plays a key role in consistent model editing. When a fact is updated in a LM with this structure, the edit correctly propagates to its reverse and other logically dependent facts. In contrast, models lacking this representation not only suffer from the reversal curse but also fail to generalize edits, further introducing logical inconsistencies. Our results establish that training on a relational knowledge dataset induces the emergence of bilinear internal representations, which in turn enable LMs to behave in a logically consistent manner after editing. This implies that the success of model editing depends critically not just on editing algorithms but on the underlying representational geometry of the knowledge being modified.

Large language models (LLMs) have achieved remarkable performance across many generation tasks. Nevertheless, effectively aligning them with desired behaviors remains a significant challenge. Activation steering is an effective and cost-efficient approach that directly modifies the activations of LLMs during the inference stage, aligning their responses with the desired behaviors and avoiding the high cost of fine-tuning. Existing methods typically indiscriminately intervene to all generations or rely solely on the question to determine intervention, which limits the accurate assessment of the intervention strength. To this end, we propose the Flexible Activation Steering with Backtracking (FASB) framework, which dynamically determines both the necessity and strength of intervention by tracking the internal states of the LLMs during generation, considering both the question and the generated content. Since intervening after detecting a deviation from the desired behavior is often too late, we further propose the backtracking mechanism to correct the deviated tokens and steer the LLMs toward the desired behavior. Extensive experiments on the TruthfulQA dataset and six multiple-choice datasets demonstrate that our method outperforms baselines. Our code will be released at https://github.com/gjw185/FASB.

Large language models (LLMs) can exhibit advanced reasoning yet still generate incorrect answers. We hypothesize that such errors frequently stem from spurious beliefs, propositions the model internally considers true but are incorrect. To address this, we propose a method to rectify the belief space by suppressing these spurious beliefs while simultaneously enhancing true ones, thereby enabling more reliable inferences. Our approach first identifies the beliefs that lead to incorrect or correct answers by prompting the model to generate textual explanations, using our Forward-Backward Beam Search (FBBS). We then apply unlearning to suppress the identified spurious beliefs and enhance the true ones, effectively rectifying the model's belief space. Empirical results on multiple QA datasets and LLMs show that our method corrects previously misanswered questions without harming overall model performance. Furthermore, our approach yields improved generalization on unseen data, suggesting that rectifying a model's belief space is a promising direction for mitigating errors and enhancing overall reliability.

Autoregressive models excel in modeling sequential dependencies by enforcing causal constraints, yet they struggle to capture complex bidirectional patterns due to their unidirectional nature. In contrast, mask-based models leverage bidirectional context, enabling richer dependency modeling. However, they often assume token independence during prediction, which undermines the modeling of sequential dependencies. Additionally, the corruption of sequences through masking or absorption can introduce unnatural distortions, complicating the learning process. To address these issues, we propose Bidirectional Autoregressive Diffusion (BAD), a novel approach that unifies the strengths of autoregressive and mask-based generative models. BAD utilizes a permutation-based corruption technique that preserves the natural sequence structure while enforcing causal dependencies through randomized ordering, enabling the effective capture of both sequential and bidirectional relationships. Comprehensive experiments show that BAD outperforms autoregressive and mask-based models in text-to-motion generation, suggesting a novel pre-training strategy for sequence modeling. The codebase for BAD is available on https://github.com/RohollahHS/BAD.

Understanding and manipulating the causal generation mechanisms in language models is essential for controlling their behavior. Previous work has primarily relied on techniques such as representation surgery -- e.g., model ablations or manipulation of linear subspaces tied to specific concepts -- to intervene on these models. To understand the impact of interventions precisely, it is useful to examine counterfactuals -- e.g., how a given sentence would have appeared had it been generated by the model following a specific intervention. We highlight that counterfactual reasoning is conceptually distinct from interventions, as articulated in Pearl's causal hierarchy. Based on this observation, we propose a framework for generating true string counterfactuals by reformulating language models as Generalized Structural-equation. Models using the Gumbel-max trick. This allows us to model the joint distribution over original strings and their counterfactuals resulting from the same instantiation of the sampling noise. We develop an algorithm based on hindsight Gumbel sampling that allows us to infer the latent noise variables and generate counterfactuals of observed strings. Our experiments demonstrate that the approach produces meaningful counterfactuals while at the same time showing that commonly used intervention techniques have considerable undesired side effects.

Diffusion Language Models (DLMs) have recently achieved strong results in text generation. However, their multi-step sampling leads to slow inference, limiting practical use. To address this, we extend Inverse Distillation, a technique originally developed to accelerate continuous diffusion models, to the discrete setting. Nonetheless, this extension introduces both theoretical and practical challenges. From a theoretical perspective, the inverse distillation objective lacks uniqueness guarantees, which may lead to suboptimal solutions. From a practical standpoint, backpropagation in the discrete space is non-trivial and often unstable. To overcome these challenges, we first provide a theoretical result demonstrating that our inverse formulation admits a unique solution, thereby ensuring valid optimization. We then introduce gradient-stable relaxations to support effective training. As a result, experiments on multiple DLMs show that our method, Inverse-distilled Diffusion Language Models (IDLM), reduces the number of inference steps by 4x-64x, while preserving the teacher model's entropy and generative perplexity.

Stochastic neurons and hard non-linearities can be useful for a number of reasons in deep learning models, but in many cases they pose a challenging problem: how to estimate the gradient of a loss function with respect to the input of such stochastic or non-smooth neurons? I.e., can we "back-propagate" through these stochastic neurons? We examine this question, existing approaches, and compare four families of solutions, applicable in different settings. One of them is the minimum variance unbiased gradient estimator for stochatic binary neurons (a special case of the REINFORCE algorithm). A second approach, introduced here, decomposes the operation of a binary stochastic neuron into a stochastic binary part and a smooth differentiable part, which approximates the expected effect of the pure stochatic binary neuron to first order. A third approach involves the injection of additive or multiplicative noise in a computational graph that is otherwise differentiable. A fourth approach heuristically copies the gradient with respect to the stochastic output directly as an estimator of the gradient with respect to the sigmoid argument (we call this the straight-through estimator). To explore a context where these estimators are useful, we consider a small-scale version of {\em conditional computation}, where sparse stochastic units form a distributed representation of gaters that can turn off in combinatorially many ways large chunks of the computation performed in the rest of the neural network. In this case, it is important that the gating units produce an actual 0 most of the time. The resulting sparsity can be potentially be exploited to greatly reduce the computational cost of large deep networks for which conditional computation would be useful.

We introduce a general method for improving the convergence rate of gradient-based optimizers that is easy to implement and works well in practice. We demonstrate the effectiveness of the method in a range of optimization problems by applying it to stochastic gradient descent, stochastic gradient descent with Nesterov momentum, and Adam, showing that it significantly reduces the need for the manual tuning of the initial learning rate for these commonly used algorithms. Our method works by dynamically updating the learning rate during optimization using the gradient with respect to the learning rate of the update rule itself. Computing this "hypergradient" needs little additional computation, requires only one extra copy of the original gradient to be stored in memory, and relies upon nothing more than what is provided by reverse-mode automatic differentiation.

Deep Neural Networks (DNNs) are typically trained by backpropagation in a batch learning setting, which requires the entire training data to be made available prior to the learning task. This is not scalable for many real-world scenarios where new data arrives sequentially in a stream form. We aim to address an open challenge of "Online Deep Learning" (ODL) for learning DNNs on the fly in an online setting. Unlike traditional online learning that often optimizes some convex objective function with respect to a shallow model (e.g., a linear/kernel-based hypothesis), ODL is significantly more challenging since the optimization of the DNN objective function is non-convex, and regular backpropagation does not work well in practice, especially for online learning settings. In this paper, we present a new online deep learning framework that attempts to tackle the challenges by learning DNN models of adaptive depth from a sequence of training data in an online learning setting. In particular, we propose a novel Hedge Backpropagation (HBP) method for online updating the parameters of DNN effectively, and validate the efficacy of our method on large-scale data sets, including both stationary and concept drifting scenarios.

Text classification is a fundamental language task in Natural Language Processing. A variety of sequential models is capable making good predictions yet there is lack of connection between language semantics and prediction results. This paper proposes a novel influence score (I-score), a greedy search algorithm called Backward Dropping Algorithm (BDA), and a novel feature engineering technique called the "dagger technique". First, the paper proposes a novel influence score (I-score) to detect and search for the important language semantics in text document that are useful for making good prediction in text classification tasks. Next, a greedy search algorithm called the Backward Dropping Algorithm is proposed to handle long-term dependencies in the dataset. Moreover, the paper proposes a novel engineering technique called the "dagger technique" that fully preserve the relationship between explanatory variable and response variable. The proposed techniques can be further generalized into any feed-forward Artificial Neural Networks (ANNs) and Convolutional Neural Networks (CNNs), and any neural network. A real-world application on the Internet Movie Database (IMDB) is used and the proposed methods are applied to improve prediction performance with an 81% error reduction comparing with other popular peers if I-score and "dagger technique" are not implemented.

Recent diffusion-based generative models achieve remarkable results by training on massive datasets, yet this practice raises concerns about memorization and copyright infringement. A proposed remedy is to train exclusively on noisy data with potential copyright issues, ensuring the model never observes original content. However, through the lens of deconvolution theory, we show that although it is theoretically feasible to learn the data distribution from noisy samples, the practical challenge of collecting sufficient samples makes successful learning nearly unattainable. To overcome this limitation, we propose to pretrain the model with a small fraction of clean data to guide the deconvolution process. Combined with our Stochastic Forward--Backward Deconvolution (SFBD) method, we attain FID 6.31 on CIFAR-10 with just 4% clean images (and 3.58 with 10%). We also provide theoretical guarantees that SFBD learns the true data distribution. These results underscore the value of limited clean pretraining, or pretraining on similar datasets. Empirical studies further validate and enrich our findings.

The do-calculus defines a general system of inference for interventional queries, allowing causal quantities to be transformed through successive applications of its rules. This process induces a rich space of equivalent interventional expressions, but combining and ordering these rules remains challenging. In this work, we introduce derivation graphs, which represent how do-calculus rules are applied and combined, and characterize the full space of observational and interventional probabilities which are equivalent under the do-calculus. The structure of these graphs yields a simple procedure that uses at most four applications of do-calculus rules. Finally, we show how applying identification algorithms to equivalent causal queries produces multiple valid estimands for the same causal quantity, eventually yielding more efficient estimators.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

We introduce the concept of the self-referencing causal cycle (abbreviated RECALL) - a mechanism that enables large language models (LLMs) to bypass the limitations of unidirectional causality, which underlies a phenomenon known as the reversal curse. When an LLM is prompted with sequential data, it often fails to recall preceding context. For example, when we ask an LLM to recall the line preceding "O say does that star-spangled banner yet wave" in the U.S. National Anthem, it often fails to correctly return "Gave proof through the night that our flag was still there" - this is due to the reversal curse. It occurs because language models such as ChatGPT and Llama generate text based on preceding tokens, requiring facts to be learned and reproduced in a consistent token order. While the reversal curse is often viewed as a limitation, we offer evidence of an alternative view: it is not always an obstacle in practice. We find that RECALL is driven by what we designate as cycle tokens - sequences that connect different parts of the training data, enabling recall of preceding tokens from succeeding ones. Through rigorous probabilistic formalization and controlled experiments, we demonstrate how the cycles they induce influence a model's ability to reproduce information. To facilitate reproducibility, we provide our code and experimental details at https://anonymous.4open.science/r/remember-B0B8/.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

While backpropagation (BP) is the mainstream approach for gradient computation in neural network training, its heavy reliance on the chain rule of differentiation constrains the designing flexibility of network architecture and training pipelines. We avoid the recursive computation in BP and develop a unified likelihood ratio (ULR) method for gradient estimation with just one forward propagation. Not only can ULR be extended to train a wide variety of neural network architectures, but the computation flow in BP can also be rearranged by ULR for better device adaptation. Moreover, we propose several variance reduction techniques to further accelerate the training process. Our experiments offer numerical results across diverse aspects, including various neural network training scenarios, computation flow rearrangement, and fine-tuning of pre-trained models. All findings demonstrate that ULR effectively enhances the flexibility of neural network training by permitting localized module training without compromising the global objective and significantly boosts the network robustness.

The class of tree-adjoining languages can be characterized by various two-level formalisms, consisting of a context-free grammar (CFG) or pushdown automaton (PDA) controlling another CFG or PDA. These four formalisms are equivalent to tree-adjoining grammars (TAG), linear indexed grammars (LIG), pushdown-adjoining automata (PAA), and embedded pushdown automata (EPDA). We define semiring-weighted versions of the above two-level formalisms, and we design new algorithms for computing their stringsums (the weight of all derivations of a string) and allsums (the weight of all derivations). From these, we also immediately obtain stringsum and allsum algorithms for TAG, LIG, PAA, and EPDA. For LIG, our algorithm is more time-efficient by a factor of O(n|N|) (where n is the string length and |N| is the size of the nonterminal set) and more space-efficient by a factor of O(|Gamma|) (where |Gamma| is the size of the stack alphabet) than the algorithm of Vijay-Shanker and Weir (1989). For EPDA, our algorithm is both more space-efficient and time-efficient than the algorithm of Alonso et al. (2001) by factors of O(|Gamma|^2) and O(|Gamma|^3), respectively. Finally, we give the first PAA stringsum and allsum algorithms.

To improve the performance and explainability of LLM-based natural language reasoning, structured reasoning can be applied to generate explicitly structured proofs. Among different methods for structured reasoning, we specifically focus on backward chaining, where the proof goal is recursively decomposed to subgoals by searching and applying rules. We argue that current LLM-based backward chaining systems (e.g. Least-to-most prompting and LAMBADA) are incomplete, as they omit crucial algorithmic components identified from the classic backward chaining algorithm in computational logic (SLD Resolution). To this end, we propose a novel backward chaining system, SymBa (Symbolic Backward Chaining), which integrates a symbolic solver and an LLM. In SymBa, the solver controls the proof process, and the LLM is only called when the solver requires new information to complete the proof. Empowered by completeness, SymBa achieves a significant improvement in seven deductive, relational, and arithmetic reasoning benchmarks compared to the baselines.

Neural surrogates for partial differential equations (PDEs) have become popular due to their potential to quickly simulate physics. With a few exceptions, neural surrogates generally treat the forward evolution of time-dependent PDEs as a black box by directly predicting the next state. While this is a natural and easy framework for applying neural surrogates, it can be an over-simplified and rigid framework for predicting physics. In this work, we propose an alternative framework in which neural solvers predict the temporal derivative and an ODE integrator forwards the solution in time, which has little overhead and is broadly applicable across model architectures and PDEs. We find that by simply changing the training target and introducing numerical integration during inference, neural surrogates can gain accuracy and stability. Predicting temporal derivatives also allows models to not be constrained to a specific temporal discretization, allowing for flexible time-stepping during inference or training on higher-resolution PDE data. Lastly, we investigate why this new framework can be beneficial and in what situations does it work well.

AI is undergoing a paradigm shift, with breakthroughs achieved by systems orchestrating multiple large language models (LLMs) and other complex components. As a result, developing principled and automated optimization methods for compound AI systems is one of the most important new challenges. Neural networks faced a similar challenge in its early days until backpropagation and automatic differentiation transformed the field by making optimization turn-key. Inspired by this, we introduce TextGrad, a powerful framework performing automatic ``differentiation'' via text. TextGrad backpropagates textual feedback provided by LLMs to improve individual components of a compound AI system. In our framework, LLMs provide rich, general, natural language suggestions to optimize variables in computation graphs, ranging from code snippets to molecular structures. TextGrad follows PyTorch's syntax and abstraction and is flexible and easy-to-use. It works out-of-the-box for a variety of tasks, where the users only provide the objective function without tuning components or prompts of the framework. We showcase TextGrad's effectiveness and generality across a diverse range of applications, from question answering and molecule optimization to radiotherapy treatment planning. Without modifying the framework, TextGrad improves the zero-shot accuracy of GPT-4o in Google-Proof Question Answering from 51% to 55%, yields 20% relative performance gain in optimizing LeetCode-Hard coding problem solutions, improves prompts for reasoning, designs new druglike small molecules with desirable in silico binding, and designs radiation oncology treatment plans with high specificity. TextGrad lays a foundation to accelerate the development of the next-generation of AI systems.

In many domains, autoregressive models can attain high likelihood on the task of predicting the next observation. However, this maximum-likelihood (MLE) objective does not necessarily match a downstream use-case of autoregressively generating high-quality sequences. The MLE objective weights sequences proportionally to their frequency under the data distribution, with no guidance for the model's behaviour out of distribution (OOD): leading to compounding error during autoregressive generation. In order to address this compounding error problem, we formulate sequence generation as an imitation learning (IL) problem. This allows us to minimize a variety of divergences between the distribution of sequences generated by an autoregressive model and sequences from a dataset, including divergences with weight on OOD generated sequences. The IL framework also allows us to incorporate backtracking by introducing a backspace action into the generation process. This further mitigates the compounding error problem by allowing the model to revert a sampled token if it takes the sequence OOD. Our resulting method, SequenceMatch, can be implemented without adversarial training or major architectural changes. We identify the SequenceMatch-chi^2 divergence as a more suitable training objective for autoregressive models which are used for generation. We show that empirically, SequenceMatch training leads to improvements over MLE on text generation with language models.

The word2vec model and application by Mikolov et al. have attracted a great amount of attention in recent two years. The vector representations of words learned by word2vec models have been shown to carry semantic meanings and are useful in various NLP tasks. As an increasing number of researchers would like to experiment with word2vec or similar techniques, I notice that there lacks a material that comprehensively explains the parameter learning process of word embedding models in details, thus preventing researchers that are non-experts in neural networks from understanding the working mechanism of such models. This note provides detailed derivations and explanations of the parameter update equations of the word2vec models, including the original continuous bag-of-word (CBOW) and skip-gram (SG) models, as well as advanced optimization techniques, including hierarchical softmax and negative sampling. Intuitive interpretations of the gradient equations are also provided alongside mathematical derivations. In the appendix, a review on the basics of neuron networks and backpropagation is provided. I also created an interactive demo, wevi, to facilitate the intuitive understanding of the model.

Diffusion Probabilistic Models (DPM) have shown remarkable efficacy in the synthesis of high-quality images. However, their inference process characteristically requires numerous, potentially hundreds, of iterative steps, which could exaggerate the problem of exposure bias due to the training and inference discrepancy. Previous work has attempted to mitigate this issue by perturbing inputs during training, which consequently mandates the retraining of the DPM. In this work, we conduct a systematic study of exposure bias in DPM and, intriguingly, we find that the exposure bias could be alleviated with a novel sampling method that we propose, without retraining the model. We empirically and theoretically show that, during inference, for each backward time step t and corresponding state x_t, there might exist another time step t_s which exhibits superior coupling with x_t. Based on this finding, we introduce a sampling method named Time-Shift Sampler. Our framework can be seamlessly integrated to existing sampling algorithms, such as DDPM, DDIM and other high-order solvers, inducing merely minimal additional computations. Experimental results show our method brings significant and consistent improvements in FID scores on different datasets and sampling methods. For example, integrating Time-Shift Sampler to F-PNDM yields a FID=3.88, achieving 44.49\% improvements as compared to F-PNDM, on CIFAR-10 with 10 sampling steps, which is more performant than the vanilla DDIM with 100 sampling steps. Our code is available at https://github.com/Mingxiao-Li/TS-DPM.

The recent advent of diffusion models has led to significant progress in solving inverse problems, leveraging these models as effective generative priors. Nonetheless, challenges related to the ill-posed nature of such problems remain, often due to inherent ambiguities in measurements. Drawing inspiration from the human ability to resolve visual ambiguities through perceptual biases, here we introduce a novel latent diffusion inverse solver by incorporating regularization by texts (TReg). Specifically, TReg applies the textual description of the preconception of the solution during the reverse sampling phase, of which description isndynamically reinforced through null-text optimization for adaptive negation. Our comprehensive experimental results demonstrate that TReg successfully mitigates ambiguity in latent diffusion inverse solvers, enhancing their effectiveness and accuracy.

Diffusion models are generative models that have recently demonstrated impressive performances in terms of sampling quality and density estimation in high dimensions. They rely on a forward continuous diffusion process and a backward continuous denoising process, which can be described by a time-dependent vector field and is used as a generative model. In the original formulation of the diffusion model, this vector field is assumed to be the score function (i.e. it is the gradient of the log-probability at a given time in the diffusion process). Curiously, on the practical side, most studies on diffusion models implement this vector field as a neural network function and do not constrain it be the gradient of some energy function (that is, most studies do not constrain the vector field to be conservative). Even though some studies investigated empirically whether such a constraint will lead to a performance gain, they lead to contradicting results and failed to provide analytical results. Here, we provide three analytical results regarding the extent of the modeling freedom of this vector field. {Firstly, we propose a novel decomposition of vector fields into a conservative component and an orthogonal component which satisfies a given (gauge) freedom. Secondly, from this orthogonal decomposition, we show that exact density estimation and exact sampling is achieved when the conservative component is exactly equals to the true score and therefore conservativity is neither necessary nor sufficient to obtain exact density estimation and exact sampling. Finally, we show that when it comes to inferring local information of the data manifold, constraining the vector field to be conservative is desirable.

We show that autoregressive decoding of a transformer-based language model can realize universal computation, without external intervention or modification of the model's weights. Establishing this result requires understanding how a language model can process arbitrarily long inputs using a bounded context. For this purpose, we consider a generalization of autoregressive decoding where, given a long input, emitted tokens are appended to the end of the sequence as the context window advances. We first show that the resulting system corresponds to a classical model of computation, a Lag system, that has long been known to be computationally universal. By leveraging a new proof, we show that a universal Turing machine can be simulated by a Lag system with 2027 production rules. We then investigate whether an existing large language model can simulate the behaviour of such a universal Lag system. We give an affirmative answer by showing that a single system-prompt can be developed for gemini-1.5-pro-001 that drives the model, under deterministic (greedy) decoding, to correctly apply each of the 2027 production rules. We conclude that, by the Church-Turing thesis, prompted gemini-1.5-pro-001 with extended autoregressive (greedy) decoding is a general purpose computer.

While large language models (LLMs) have achieved impressive performance across diverse tasks, recent studies showcase that causal LLMs suffer from the "reversal curse". It is a typical example that the model knows "A's father is B", but is unable to reason "B's child is A". This limitation poses a challenge to the advancement of artificial general intelligence (AGI), as it suggests a gap in the models' ability to comprehend and apply bidirectional reasoning. In this paper, we first conduct substantial evaluation and identify that the root cause of the reversal curse lies in the different word order between the training and inference stage, namely, the poor ability of causal language models to predict antecedent words within the training data. Accordingly, permutation on the training data is considered as a potential solution, since this can make the model predict antecedent words or tokens. However, previous permutation methods may disrupt complete phrases or entities, thereby posing challenges for the model to comprehend and learn from training data. To address this issue, we propose Semantic-aware Permutation Training (SPT), which addresses this issue by segmenting the training sentences into semantic units (i.e., entities or phrases) with an assistant language model and permuting these units before feeding into the model. Extensive experiments demonstrate that SPT effectively mitigates the reversal curse since the performance on reversed questions approximates that on the forward ones, and significantly advances the performance of existing works.

Reverse derivative categories (RDCs) have recently been shown to be a suitable semantic framework for studying machine learning algorithms. Whereas emphasis has been put on training methodologies, less attention has been devoted to particular model classes: the concrete categories whose morphisms represent machine learning models. In this paper we study presentations by generators and equations of classes of RDCs. In particular, we propose polynomial circuits as a suitable machine learning model. We give an axiomatisation for these circuits and prove a functional completeness result. Finally, we discuss the use of polynomial circuits over specific semirings to perform machine learning with discrete values.

Score-based diffusion models learn to reverse a stochastic differential equation that maps data to noise. However, for complex tasks, numerical error can compound and result in highly unnatural samples. Previous work mitigates this drift with thresholding, which projects to the natural data domain (such as pixel space for images) after each diffusion step, but this leads to a mismatch between the training and generative processes. To incorporate data constraints in a principled manner, we present Reflected Diffusion Models, which instead reverse a reflected stochastic differential equation evolving on the support of the data. Our approach learns the perturbed score function through a generalized score matching loss and extends key components of standard diffusion models including diffusion guidance, likelihood-based training, and ODE sampling. We also bridge the theoretical gap with thresholding: such schemes are just discretizations of reflected SDEs. On standard image benchmarks, our method is competitive with or surpasses the state of the art without architectural modifications and, for classifier-free guidance, our approach enables fast exact sampling with ODEs and produces more faithful samples under high guidance weight.

It is tempting to assume any task solvable by a short program can be taught to a model as its chain-of-thought: write the steps out, fine-tune, and the model follows. This paper shows the assumption fails for an identifiable class of procedures. The testbed is nine reasoning tasks, each from a deterministic generator; public and hidden splits share generators, so held-out data proxies test accuracy. I reverse-engineer the generators into Python solvers, render them as chain-of-thought, and distill into a rank-<= 32 LoRA over a 30B (3.5B-active) Nemotron model. Forward-computable tasks install readily: lookup/arithmetic and an 8-bit boolean task transfer (>= 0.99 and 0.68). Cryptarithm does not: distilling its backtracking search holds at 0.01-0.07 across eleven chain-of-thought designs, RL from verifiable rewards, and self-training, even though a search solver answers 71% of instances. This is not a capability gap. The model does the arithmetic on 97-100% of lines and ranks the correct cipher in its top eight on 71%; it cannot carry the search forward as a left-to-right derivation. Fine-tuning learns the shape of a verifiable elimination step while its verdicts become unconditional templates, correct only 16-57% of the time ("verdict-as-token"). The ceiling holds across backbones from 3B to 671B and across fine-tuning and prompting; a controlled intervention isolates the cause: revealing the cipher key, which turns the derivation forward, lifts the same instances from 0.03 to 0.57. When a procedure's only solution is search over information-free structure, no faithful forward chain-of-thought exists to imitate. The task becomes learnable only by removing the search, precomputing its combinatorial core into a catalog and reducing the trace to recall plus verification; the 1st-place solution reaches Private LB 0.92 this way. What distills is memorization and verification, not search.

Diffusion model-based inverse problem solvers have demonstrated state-of-the-art performance in cases where the forward operator is known (i.e. non-blind). However, the applicability of the method to blind inverse problems has yet to be explored. In this work, we show that we can indeed solve a family of blind inverse problems by constructing another diffusion prior for the forward operator. Specifically, parallel reverse diffusion guided by gradients from the intermediate stages enables joint optimization of both the forward operator parameters as well as the image, such that both are jointly estimated at the end of the parallel reverse diffusion procedure. We show the efficacy of our method on two representative tasks -- blind deblurring, and imaging through turbulence -- and show that our method yields state-of-the-art performance, while also being flexible to be applicable to general blind inverse problems when we know the functional forms.

Large language model (LLM) unlearning has become a critical mechanism for removing undesired data, knowledge, or behaviors from pre-trained models while retaining their general utility. Yet, with the rise of open-weight LLMs, we ask: can the unlearning process itself be backdoored, appearing successful under normal conditions yet reverting to pre-unlearned behavior when a hidden trigger is activated? Drawing inspiration from classical backdoor attacks that embed triggers into training data to enforce specific behaviors, we investigate backdoor unlearning, where models forget as intended in the clean setting but recover forgotten knowledge when the trigger appears. We show that designing such attacks presents unique challenges, hinging on where triggers are placed and how backdoor training is reinforced. We uncover a strong link between backdoor efficacy and the attention sink phenomenon, i.e., shallow input tokens consistently attract disproportionate attention in LLMs. Our analysis reveals that these attention sinks serve as gateways for backdoor unlearning: placing triggers at sink positions and aligning their attention values markedly enhances backdoor persistence. Extensive experiments validate these findings, showing that attention-sink-guided backdoor unlearning reliably restores forgotten knowledge in the presence of backdoor triggers, while behaving indistinguishably from a normally unlearned model when triggers are absent. Code is available at https://github.com/OPTML-Group/Unlearn-Backdoor.

Large reasoning models exhibit remarkable reasoning capabilities via long, elaborate reasoning trajectories. Supervised fine-tuning on such reasoning traces, also known as distillation, can be a cost-effective way to boost reasoning capabilities of student models. However, empirical observations reveal that these reasoning trajectories are often suboptimal, switching excessively between different lines of thought, resulting in under-thinking, over-thinking, and even degenerate responses. We introduce Retro-Search, an MCTS-inspired search algorithm, for distilling higher quality reasoning paths from large reasoning models. Retro-Search retrospectively revises reasoning paths to discover better, yet shorter traces, which can then lead to student models with enhanced reasoning capabilities with shorter, thus faster inference. Our approach can enable two use cases: self-improvement, where models are fine-tuned on their own Retro-Search-ed thought traces, and weak-to-strong improvement, where a weaker model revises stronger model's thought traces via Retro-Search. For self-improving, R1-distill-7B, fine-tuned on its own Retro-Search-ed traces, reduces the average reasoning length by 31.2% while improving performance by 7.7% across seven math benchmarks. For weak-to-strong improvement, we retrospectively revise R1-671B's traces from the OpenThoughts dataset using R1-distill-32B as the Retro-Search-er, a model 20x smaller. Qwen2.5-32B, fine-tuned on this refined data, achieves performance comparable to R1-distill-32B, yielding an 11.3% reduction in reasoning length and a 2.4% performance improvement compared to fine-tuning on the original OpenThoughts data. Our work counters recently emergent viewpoints that question the relevance of search algorithms in the era of large reasoning models, by demonstrating that there are still opportunities for algorithmic advancements, even for frontier models.

Accelerating the sampling speed of diffusion models remains a significant challenge. Recent score distillation methods distill a heavy teacher model into an one-step student generator, which is optimized by calculating the difference between the two score functions on the samples generated by the student model. However, there is a score mismatch issue in the early stage of the distillation process, because existing methods mainly focus on using the endpoint of pre-trained diffusion models as teacher models, overlooking the importance of the convergence trajectory between the student generator and the teacher model. To address this issue, we extend the score distillation process by introducing the entire convergence trajectory of teacher models and propose Distribution Backtracking Distillation (DisBack) for distilling student generators. DisBask is composed of two stages: Degradation Recording and Distribution Backtracking. Degradation Recording is designed to obtain the convergence trajectory of teacher models, which records the degradation path from the trained teacher model to the untrained initial student generator. The degradation path implicitly represents the intermediate distributions of teacher models. Then Distribution Backtracking trains a student generator to backtrack the intermediate distributions for approximating the convergence trajectory of teacher models. Extensive experiments show that DisBack achieves faster and better convergence than the existing distillation method and accomplishes comparable generation performance. Notably, DisBack is easy to implement and can be generalized to existing distillation methods to boost performance. Our code is publicly available on https://github.com/SYZhang0805/DisBack.

Online reinforcement learning (RL) has been central to post-training language models, but its extension to diffusion models remains challenging due to intractable likelihoods. Recent works discretize the reverse sampling process to enable GRPO-style training, yet they inherit fundamental drawbacks, including solver restrictions, forward-reverse inconsistency, and complicated integration with classifier-free guidance (CFG). We introduce Diffusion Negative-aware FineTuning (DiffusionNFT), a new online RL paradigm that optimizes diffusion models directly on the forward process via flow matching. DiffusionNFT contrasts positive and negative generations to define an implicit policy improvement direction, naturally incorporating reinforcement signals into the supervised learning objective. This formulation enables training with arbitrary black-box solvers, eliminates the need for likelihood estimation, and requires only clean images rather than sampling trajectories for policy optimization. DiffusionNFT is up to 25times more efficient than FlowGRPO in head-to-head comparisons, while being CFG-free. For instance, DiffusionNFT improves the GenEval score from 0.24 to 0.98 within 1k steps, while FlowGRPO achieves 0.95 with over 5k steps and additional CFG employment. By leveraging multiple reward models, DiffusionNFT significantly boosts the performance of SD3.5-Medium in every benchmark tested.

Autoformalization, translating natural-language mathematics into formal proof assistants, is bottlenecked not by translation fluency but by faithfulness: a formal statement can typecheck and be provable, yet still encode a different theorem than the source intended. We introduce Bidirectional Provability Fingerprinting (), a framework that certifies faithfulness by characterizing each candidate through its forward and backward consequence neighborhoods in the ambient theory and matching these against probes derived from the natural-language statement. We further introduce four novel components: (i) Counterfactual Probe Generation (), a contrastive procedure that synthesizes probes targeting specific drift directions; (ii) the Equivalence Spectrum, a continuous faithfulness score that replaces brittle binary verdicts; (iii) Adaptive Probe Budget Allocation (), an information-theoretic budget router; and (iv) Faithfulness-Guided Decoding (), which uses signals as a reward during autoformalization. We prove a drift detection theorem and a PAC-faithfulness result establishing that the equivalence class of a natural language statement is learnable from O(log(1/δ)/varepsilon) probes under mild assumptions. We release , a benchmark of 2{,}183 NL/Lean~4 pairs with controlled drift labels across six subfields of mathlib4. \,+\, detects 89.6% of drifted formalizations at a 3.0% false-positive rate-against 41.2% for typecheck and 63.3% for LLM-judge baselines, and reduces the rate at which a state-of-the-art autoformalizer emits drifted statements by 47%. https://pmlrbd.github.io/BPF/