Kenji Kawaguchi

Zheyuan Hu, Nazanin Ahmadi Daryakenari, Qianli Shen et al.

Physics-informed machine learning (PIML) has emerged as a promising alternative to classical methods for predicting dynamical systems, offering faster and more generalizable solutions. However, existing models, including recurrent neural networks (RNNs), transformers, and neural operators, face challenges such as long-time integration, long-range dependencies, chaotic dynamics, and extrapolation, to name a few. To this end, this paper introduces state-space models implemented in Mamba for accurate and efficient dynamical system operator learning. Mamba addresses the limitations of existing architectures by dynamically capturing long-range dependencies and enhancing computational efficiency through reparameterization techniques. To extensively test Mamba and compare against another 11 baselines, we introduce several strict extrapolation testbeds that go beyond the standard interpolation benchmarks. We demonstrate Mamba's superior performance in both interpolation and challenging extrapolation tasks. Mamba consistently ranks among the top models while maintaining the lowest computational cost and exceptional extrapolation capabilities. Moreover, we demonstrate the good performance of Mamba for a real-world application in quantitative systems pharmacology for assessing the efficacy of drugs in tumor growth under limited data scenarios. Taken together, our findings highlight Mamba's potential as a powerful tool for advancing scientific machine learning in dynamical systems modeling. (The code will be available at https://github.com/zheyuanhu01/State_Space_Model_Neural_Operator upon acceptance.)

Ravid Shwartz-Ziv, Randall Balestriero, Kenji Kawaguchi et al. · mit

Variance-Invariance-Covariance Regularization (VICReg) is a self-supervised learning (SSL) method that has shown promising results on a variety of tasks. However, the fundamental mechanisms underlying VICReg remain unexplored. In this paper, we present an information-theoretic perspective on the VICReg objective. We begin by deriving information-theoretic quantities for deterministic networks as an alternative to unrealistic stochastic network assumptions. We then relate the optimization of the VICReg objective to mutual information optimization, highlighting underlying assumptions and facilitating a constructive comparison with other SSL algorithms and derive a generalization bound for VICReg, revealing its inherent advantages for downstream tasks. Building on these results, we introduce a family of SSL methods derived from information-theoretic principles that outperform existing SSL techniques.

Zhiyuan Liu, Sihang Li, Yanchen Luo et al.

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (e.g., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines. Our codes and checkpoints can be found at https://github.com/acharkq/MolCA.

Zike Wu, Pan Zhou, Kenji Kawaguchi et al.

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic optimization perspective for both faster training and sampling. We first find that the diffusion process of DMs accords with the stochastic optimization process of stochastic gradient descent (SGD) on a stochastic time-variant problem. Then, inspired by momentum SGD that uses both gradient and an extra momentum to achieve faster and more stable convergence than SGD, we integrate momentum into the diffusion process of DMs. This comes with a unique challenge of deriving the noise perturbation kernel from the momentum-based diffusion process. To this end, we frame the process as a Damped Oscillation system whose critically damped state -- the kernel solution -- avoids oscillation and yields a faster convergence speed of the diffusion process. Empirical results show that our FDM can be applied to several popular DM frameworks, e.g., VP, VE, and EDM, and reduces their training cost by about 50% with comparable image synthesis performance on CIFAR-10, FFHQ, and AFHQv2 datasets. Moreover, FDM decreases their sampling steps by about 3x to achieve similar performance under the same samplers. The code is available at https://github.com/sail-sg/FDM.

Frederik Träuble, Anirudh Goyal, Nasim Rahaman et al. · mila

Deep neural networks perform well on classification tasks where data streams are i.i.d. and labeled data is abundant. Challenges emerge with non-stationary training data streams such as continual learning. One powerful approach that has addressed this challenge involves pre-training of large encoders on volumes of readily available data, followed by task-specific tuning. Given a new task, however, updating the weights of these encoders is challenging as a large number of weights needs to be fine-tuned, and as a result, they forget information about the previous tasks. In the present work, we propose a model architecture to address this issue, building upon a discrete bottleneck containing pairs of separate and learnable key-value codes. Our paradigm will be to encode; process the representation via a discrete bottleneck; and decode. Here, the input is fed to the pre-trained encoder, the output of the encoder is used to select the nearest keys, and the corresponding values are fed to the decoder to solve the current task. The model can only fetch and re-use a sparse number of these key-value pairs during inference, enabling localized and context-dependent model updates. We theoretically investigate the ability of the discrete key-value bottleneck to minimize the effect of learning under distribution shifts and show that it reduces the complexity of the hypothesis class. We empirically verify the proposed method under challenging class-incremental learning scenarios and show that the proposed model - without any task boundaries - reduces catastrophic forgetting across a wide variety of pre-trained models, outperforming relevant baselines on this task.

Haonan Wang, Jieyu Zhang, Qi Zhu et al. · uw

Existing graph contrastive learning (GCL) techniques typically require two forward passes for a single instance to construct the contrastive loss, which is effective for capturing the low-frequency signals of node features. Such a dual-pass design has shown empirical success on homophilic graphs, but its effectiveness on heterophilic graphs, where directly connected nodes typically have different labels, is unknown. In addition, existing GCL approaches fail to provide strong performance guarantees. Coupled with the unpredictability of GCL approaches on heterophilic graphs, their applicability in real-world contexts is limited. Then, a natural question arises: Can we design a GCL method that works for both homophilic and heterophilic graphs with a performance guarantee? To answer this question, we theoretically study the concentration property of features obtained by neighborhood aggregation on homophilic and heterophilic graphs, introduce the single-pass augmentation-free graph contrastive learning loss based on the property, and provide performance guarantees for the minimizer of the loss on downstream tasks. As a direct consequence of our analysis, we implement the Single-Pass Graph Contrastive Learning method (SP-GCL). Empirically, on 14 benchmark datasets with varying degrees of homophily, the features learned by the SP-GCL can match or outperform existing strong baselines with significantly less computational overhead, which demonstrates the usefulness of our findings in real-world cases.

Yingtian Zou, Vikas Verma, Sarthak Mittal et al. · cmu, deepmind

Mixup is a popular data augmentation technique for training deep neural networks where additional samples are generated by linearly interpolating pairs of inputs and their labels. This technique is known to improve the generalization performance in many learning paradigms and applications. In this work, we first analyze Mixup and show that it implicitly regularizes infinitely many directional derivatives of all orders. Based on this new insight, we propose an improved version of Mixup, theoretically justified to deliver better generalization performance than the vanilla Mixup. To demonstrate the effectiveness of the proposed method, we conduct experiments across various domains such as images, tabular data, speech, and graphs. Our results show that the proposed method improves Mixup across multiple datasets using a variety of architectures, for instance, exhibiting an improvement over Mixup by 0.8% in ImageNet top-1 accuracy.

Zhiyuan Liu, Yaorui Shi, An Zhang et al.

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular graph into smaller fragments (i.e., subgraphs) and converts them into tokens; (2) graph masking, which corrupts the graph with masks; (3) graph autoencoder, which first applies an encoder on the masked graph to generate the representations, and then employs a decoder on the representations to recover the tokens of the original graph. However, the previous MGM studies focus extensively on graph masking and encoder, while there is limited understanding of tokenizer and decoder. To bridge the gap, we first summarize popular molecule tokenizers at the granularity of node, edge, motif, and Graph Neural Networks (GNNs), and then examine their roles as the MGM's reconstruction targets. Further, we explore the potential of adopting an expressive decoder in MGM. Our results show that a subgraph-level tokenizer and a sufficiently expressive decoder with remask decoding have a large impact on the encoder's representation learning. Finally, we propose a novel MGM method SimSGT, featuring a Simple GNN-based Tokenizer (SGT) and an effective decoding strategy. We empirically validate that our method outperforms the existing molecule self-supervised learning methods. Our codes and checkpoints are available at https://github.com/syr-cn/SimSGT.

Aviv Shamsian, Aviv Navon, Neta Glazer et al. · mit, nvidia

Auxiliary learning is an effective method for enhancing the generalization capabilities of trained models, particularly when dealing with small datasets. However, this approach may present several difficulties: (i) optimizing multiple objectives can be more challenging, and (ii) how to balance the auxiliary tasks to best assist the main task is unclear. In this work, we propose a novel approach, named AuxiNash, for balancing tasks in auxiliary learning by formalizing the problem as generalized bargaining game with asymmetric task bargaining power. Furthermore, we describe an efficient procedure for learning the bargaining power of tasks based on their contribution to the performance of the main task and derive theoretical guarantees for its convergence. Finally, we evaluate AuxiNash on multiple multi-task benchmarks and find that it consistently outperforms competing methods.

Zheyuan Hu, Khemraj Shukla, George Em Karniadakis et al.

The curse-of-dimensionality taxes computational resources heavily with exponentially increasing computational cost as the dimension increases. This poses great challenges in solving high-dimensional PDEs, as Richard E. Bellman first pointed out over 60 years ago. While there has been some recent success in solving numerically partial differential equations (PDEs) in high dimensions, such computations are prohibitively expensive, and true scaling of general nonlinear PDEs to high dimensions has never been achieved. We develop a new method of scaling up physics-informed neural networks (PINNs) to solve arbitrary high-dimensional PDEs. The new method, called Stochastic Dimension Gradient Descent (SDGD), decomposes a gradient of PDEs into pieces corresponding to different dimensions and randomly samples a subset of these dimensional pieces in each iteration of training PINNs. We prove theoretically the convergence and other desired properties of the proposed method. We demonstrate in various diverse tests that the proposed method can solve many notoriously hard high-dimensional PDEs, including the Hamilton-Jacobi-Bellman (HJB) and the Schrödinger equations in tens of thousands of dimensions very fast on a single GPU using the PINNs mesh-free approach. Notably, we solve nonlinear PDEs with nontrivial, anisotropic, and inseparable solutions in 100,000 effective dimensions in 12 hours on a single GPU using SDGD with PINNs. Since SDGD is a general training methodology of PINNs, it can be applied to any current and future variants of PINNs to scale them up for arbitrary high-dimensional PDEs.

Kenji Kawaguchi, Zhun Deng, Kyle Luh et al. · mit

This paper proves that robustness implies generalization via data-dependent generalization bounds. As a result, robustness and generalization are shown to be connected closely in a data-dependent manner. Our bounds improve previous bounds in two directions, to solve an open problem that has seen little development since 2010. The first is to reduce the dependence on the covering number. The second is to remove the dependence on the hypothesis space. We present several examples, including ones for lasso and deep learning, in which our bounds are provably preferable. The experiments on real-world data and theoretical models demonstrate near-exponential improvements in various situations. To achieve these improvements, we do not require additional assumptions on the unknown distribution; instead, we only incorporate an observable and computable property of the training samples. A key technical innovation is an improved concentration bound for multinomial random variables that is of independent interest beyond robustness and generalization.

Zheyuan Hu, Ameya D. Jagtap, George Em Karniadakis et al.

In this paper, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. In particular, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. It weight-averages several sub-nets as the output of APINN. APINN does not require complex interface conditions, and its sub-nets can take advantage of all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory in Hu et al. [2021], we show that APINN can improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different types of PDEs demonstrate how APINN improves the PINN and XPINN methods. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the differential equation problem under consideration.

Dianbo Liu, Moksh Jain, Bonaventure Dossou et al. · mila

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way for approximate Inference and to estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent works show that the dropout mask can be viewed as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data, and provide uncertainty estimates which lead to better performance in downstream tasks.

Weihua Hu, Kaidi Cao, Kexin Huang et al. · harvard, stanford

Despite recent advances in Graph Neural Networks (GNNs), their training strategies remain largely under-explored. The conventional training strategy learns over all nodes in the original graph(s) equally, which can be sub-optimal as certain nodes are often more difficult to learn than others. Here we present TuneUp, a simple curriculum-based training strategy for improving the predictive performance of GNNs. TuneUp trains a GNN in two stages. In the first stage, TuneUp applies conventional training to obtain a strong base GNN. The base GNN tends to perform well on head nodes (nodes with large degrees) but less so on tail nodes (nodes with small degrees). Therefore, the second stage of TuneUp focuses on improving prediction on the difficult tail nodes by further training the base GNN on synthetically generated tail node data. We theoretically analyze TuneUp and show it provably improves generalization performance on tail nodes. TuneUp is simple to implement and applicable to a broad range of GNN architectures and prediction tasks. Extensive evaluation of TuneUp on five diverse GNN architectures, three types of prediction tasks, and both transductive and inductive settings shows that TuneUp significantly improves the performance of the base GNN on tail nodes, while often even improving the performance on head nodes. Altogether, TuneUp produces up to 57.6% and 92.2% relative predictive performance improvement in the transductive and the challenging inductive settings, respectively.

Xiang Li, Dianbo Liu, Kenji Kawaguchi

Despite the remarkable fidelity of generative models, they frequently suffer from mode collapse. Existing strategies for enhancing diversity predominantly focus on intervening during the generation trajectory. We identify a critical oversight that the standard Gaussian initialization often causes trajectories to collapse into dominant modes because it is agnostic to the guidance potential landscape. In this work, we formulate selecting the initial noise from a guidance potential posterior, which effectively re-weights the prior towards diversity-rich regions. To sample from this distribution efficiently, we introduce Diversity-inducing Initialization (DivIn), which leverages Langevin dynamics to actively navigate the initialization landscape, steering initial noise away from collapsing regions while anchoring them to the valid data manifold. Our method serves as an inference-time diversity enhancement compatible with both diffusion and flow matching models. Extensive experiments show that DivIn exhibits a superior performance in both class-to-image and text-to-image scenarios. Furthermore, we highlight that as DivIn is orthogonal to trajectory-based methods, combining them significantly expands the diversity-quality Pareto frontier beyond what either achieves in isolation.

Riashat Islam, Hongyu Zang, Anirudh Goyal et al. · mila

Goal-conditioned reinforcement learning (RL) is a promising direction for training agents that are capable of solving multiple tasks and reach a diverse set of objectives. How to \textit{specify} and \textit{ground} these goals in such a way that we can both reliably reach goals during training as well as generalize to new goals during evaluation remains an open area of research. Defining goals in the space of noisy and high-dimensional sensory inputs poses a challenge for training goal-conditioned agents, or even for generalization to novel goals. We propose to address this by learning factorial representations of goals and processing the resulting representation via a discretization bottleneck, for coarser goal specification, through an approach we call DGRL. We show that applying a discretizing bottleneck can improve performance in goal-conditioned RL setups, by experimentally evaluating this method on tasks ranging from maze environments to complex robotic navigation and manipulation. Additionally, we prove a theorem lower-bounding the expected return on out-of-distribution goals, while still allowing for specifying goals with expressive combinatorial structure.

Jeffrey Willette, Seanie Lee, Bruno Andreis et al.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

Seul Lee, Seanie Lee, Kenji Kawaguchi et al.

Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such models do not take the target chemical properties into account or rely on heuristic rules. Additionally, the existing fragment-based generative models cannot update the fragment vocabulary with goal-aware fragments newly discovered during the generation. To this end, we propose a molecular generative framework for drug discovery, named Goal-aware fragment Extraction, Assembly, and Modification (GEAM). GEAM consists of three modules, each responsible for goal-aware fragment extraction, fragment assembly, and fragment modification. The fragment extraction module identifies important fragments contributing to the desired target properties with the information bottleneck principle, thereby constructing an effective goal-aware fragment vocabulary. Moreover, GEAM can explore beyond the initial vocabulary with the fragment modification module, and the exploration is further enhanced through the dynamic goal-aware vocabulary update. We experimentally demonstrate that GEAM effectively discovers drug candidates through the generative cycle of the three modules in various drug discovery tasks. Our code is available at https://github.com/SeulLee05/GEAM.

Samuel Lavoie, Christos Tsirigotis, Max Schwarzer et al. · mila

Simplicial Embeddings (SEM) are representations learned through self-supervised learning (SSL), wherein a representation is projected into $L$ simplices of $V$ dimensions each using a softmax operation. This procedure conditions the representation onto a constrained space during pretraining and imparts an inductive bias for group sparsity. For downstream classification, we formally prove that the SEM representation leads to better generalization than an unnormalized representation. Furthermore, we empirically demonstrate that SSL methods trained with SEMs have improved generalization on natural image datasets such as CIFAR-100 and ImageNet. Finally, when used in a downstream classification task, we show that SEM features exhibit emergent semantic coherence where small groups of learned features are distinctly predictive of semantically-relevant classes.

Zheyuan Hu, Zhouhao Yang, Yezhen Wang et al.

While physics-informed neural networks (PINNs) have been proven effective for low-dimensional partial differential equations (PDEs), the computational cost remains a hurdle in high-dimensional scenarios. This is particularly pronounced when computing high-order and high-dimensional derivatives in the physics-informed loss. Randomized Smoothing PINN (RS-PINN) introduces Gaussian noise for stochastic smoothing of the original neural net model, enabling Monte Carlo methods for derivative approximation, eliminating the need for costly auto-differentiation. Despite its computational efficiency in high dimensions, RS-PINN introduces biases in both loss and gradients, negatively impacting convergence, especially when coupled with stochastic gradient descent (SGD). We present a comprehensive analysis of biases in RS-PINN, attributing them to the nonlinearity of the Mean Squared Error (MSE) loss and the PDE nonlinearity. We propose tailored bias correction techniques based on the order of PDE nonlinearity. The unbiased RS-PINN allows for a detailed examination of its pros and cons compared to the biased version. Specifically, the biased version has a lower variance and runs faster than the unbiased version, but it is less accurate due to the bias. To optimize the bias-variance trade-off, we combine the two approaches in a hybrid method that balances the rapid convergence of the biased version with the high accuracy of the unbiased version. In addition, we present an enhanced implementation of RS-PINN. Extensive experiments on diverse high-dimensional PDEs, including Fokker-Planck, HJB, viscous Burgers', Allen-Cahn, and Sine-Gordon equations, illustrate the bias-variance trade-off and highlight the effectiveness of the hybrid RS-PINN. Empirical guidelines are provided for selecting biased, unbiased, or hybrid versions, depending on the dimensionality and nonlinearity of the specific PDE problem.

Tianbo Li, Min Lin, Zheyuan Hu et al.

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under an effective potential. In this work, we propose a deep learning approach to KS-DFT. First, in contrast to the conventional SCF loop, we propose to directly minimize the total energy by reparameterizing the orthogonal constraint as a feed-forward computation. We prove that such an approach has the same expressivity as the SCF method, yet reduces the computational complexity from O(N^4) to O(N^3). Second, the numerical integration which involves a summation over the quadrature grids can be amortized to the optimization steps. At each step, stochastic gradient descent (SGD) is performed with a sampled minibatch of the grids. Extensive experiments are carried out to demonstrate the advantage of our approach in terms of efficiency and stability. In addition, we show that our approach enables us to explore more complex neural-based wave functions.

Do Xuan Long, Hai Nguyen Ngoc, Tiviatis Sim et al.

We present the first systematic evaluation examining format bias in performance of large language models (LLMs). Our approach distinguishes between two categories of an evaluation metric under format constraints to reliably and accurately assess performance: one measures performance when format constraints are adhered to, while the other evaluates performance regardless of constraint adherence. We then define a metric for measuring the format bias of LLMs and establish effective strategies to reduce it. Subsequently, we present our empirical format bias evaluation spanning four commonly used categories -- multiple-choice question-answer, wrapping, list, and mapping -- covering 15 widely-used formats. Our evaluation on eight generation tasks uncovers significant format bias across state-of-the-art LLMs. We further discover that improving the format-instruction following capabilities of LLMs across formats potentially reduces format bias. Based on our evaluation findings, we study prompting and fine-tuning with synthesized format data techniques to mitigate format bias. Our methods successfully reduce the variance in ChatGPT's performance among wrapping formats from 235.33 to 0.71 (%$^2$).

Yuzhen Mao, Zhun Deng, Huaxiu Yao et al.

As machine learning has been deployed ubiquitously across applications in modern data science, algorithmic fairness has become a great concern. Among them, imposing fairness constraints during learning, i.e. in-processing fair training, has been a popular type of training method because they don't require accessing sensitive attributes during test time in contrast to post-processing methods. While this has been extensively studied in classical machine learning models, their impact on deep neural networks remains unclear. Recent research has shown that adding fairness constraints to the objective function leads to severe over-fitting to fairness criteria in large models, and how to solve this challenge is an important open question. To tackle this, we leverage the wisdom and power of pre-training and fine-tuning and develop a simple but novel framework to train fair neural networks in an efficient and inexpensive way -- last-layer fine-tuning alone can effectively promote fairness in deep neural networks. This framework offers valuable insights into representation learning for training fair neural networks.

Hannah Brown, Leon Lin, Kenji Kawaguchi et al.

We introduce a defense against adversarial attacks on LLMs utilizing self-evaluation. Our method requires no model fine-tuning, instead using pre-trained models to evaluate the inputs and outputs of a generator model, significantly reducing the cost of implementation in comparison to other, finetuning-based methods. Our method can significantly reduce the attack success rate of attacks on both open and closed-source LLMs, beyond the reductions demonstrated by Llama-Guard2 and commonly used content moderation APIs. We present an analysis of the effectiveness of our method, including attempts to attack the evaluator in various settings, demonstrating that it is also more resilient to attacks than existing methods. Code and data will be made available at https://github.com/Linlt-leon/self-eval.

Savya Khosla, Chew Kin Whye, Jordan T. Ash et al. · mila

Models that can actively seek out the best quality training data hold the promise of more accurate, adaptable, and efficient machine learning. Active learning techniques often tend to prefer examples that are the most difficult to classify. While this works well on homogeneous datasets, we find that it can lead to catastrophic failures when performed on multiple distributions with different degrees of label noise or heteroskedasticity. These active learning algorithms strongly prefer to draw from the distribution with more noise, even if their examples have no informative structure (such as solid color images with random labels). To this end, we demonstrate the catastrophic failure of these active learning algorithms on heteroskedastic distributions and propose a fine-tuning-based approach to mitigate these failures. Further, we propose a new algorithm that incorporates a model difference scoring function for each data point to filter out the noisy examples and sample clean examples that maximize accuracy, outperforming the existing active learning techniques on the heteroskedastic datasets. We hope these observations and techniques are immediately helpful to practitioners and can help to challenge common assumptions in the design of active learning algorithms.

Depeng Li, Tianqi Wang, Bingrong Xu et al.

Continual learning can incrementally absorb new concepts without interfering with previously learned knowledge. Motivated by the characteristics of neural networks, in which information is stored in weights on connections, we investigated how to design an Innately Forgetting-Free Network (IF2Net) for continual learning context. This study proposed a straightforward yet effective learning paradigm by ingeniously keeping the weights relative to each seen task untouched before and after learning a new task. We first presented the novel representation-level learning on task sequences with random weights. This technique refers to tweaking the drifted representations caused by randomization back to their separate task-optimal working states, but the involved weights are frozen and reused (opposite to well-known layer-wise updates of weights). Then, sequential decision-making without forgetting can be achieved by projecting the output weight updates into the parsimonious orthogonal space, making the adaptations not disturb old knowledge while maintaining model plasticity. IF2Net allows a single network to inherently learn unlimited mapping rules without telling task identities at test time by integrating the respective strengths of randomization and orthogonalization. We validated the effectiveness of our approach in the extensive theoretical analysis and empirical study.

Leon Lin, Hannah Brown, Kenji Kawaguchi et al.

When LLMs are deployed in sensitive, human-facing settings, it is crucial that they do not output unsafe, biased, or privacy-violating outputs. For this reason, models are both trained and instructed to refuse to answer unsafe prompts such as "Tell me how to build a bomb." We find that, despite these safeguards, it is possible to break model defenses simply by appending a space to the end of a model's input. In a study of eight open-source models, we demonstrate that this acts as a strong enough attack to cause the majority of models to generate harmful outputs with very high success rates. We examine the causes of this behavior, finding that the contexts in which single spaces occur in tokenized training data encourage models to generate lists when prompted, overriding training signals to refuse to answer unsafe requests. Our findings underscore the fragile state of current model alignment and promote the importance of developing more robust alignment methods. Code and data will be available at https://github.com/hannah-aught/space_attack.

Juncheng Liu, Bryan Hooi, Kenji Kawaguchi et al.

Recently, implicit graph neural networks (GNNs) have been proposed to capture long-range dependencies in underlying graphs. In this paper, we introduce and justify two weaknesses of implicit GNNs: the constrained expressiveness due to their limited effective range for capturing long-range dependencies, and their lack of ability to capture multiscale information on graphs at multiple resolutions. To show the limited effective range of previous implicit GNNs, We first provide a theoretical analysis and point out the intrinsic relationship between the effective range and the convergence of iterative equations used in these models. To mitigate the mentioned weaknesses, we propose a multiscale graph neural network with implicit layers (MGNNI) which is able to model multiscale structures on graphs and has an expanded effective range for capturing long-range dependencies. We conduct comprehensive experiments for both node classification and graph classification to show that MGNNI outperforms representative baselines and has a better ability for multiscale modeling and capturing of long-range dependencies.

Seanie Lee, Minki Kang, Juho Lee et al.

Pre-training a large transformer model on a massive amount of unlabeled data and fine-tuning it on labeled datasets for diverse downstream tasks has proven to be a successful strategy, for a variety of vision and natural language processing tasks. However, direct fine-tuning of the pre-trained model may be suboptimal if there exist large discrepancies across data domains for pre-training and fine-tuning. To tackle this issue, several previous studies have proposed further pre-training strategies, where we continue to pre-train the model on the target unlabeled dataset before fine-tuning. However, all of them solely focus on language models and we empirically find that a Vision Transformer is vulnerable to overfitting as we continue to pretrain the model on target unlabeled data. In order to tackle this limitation, we propose self-distillation as a regularization for a further pre-training stage. Specifically, we first further pre-train the initial pre-trained model on the target unlabeled data and then consider it as a teacher for self-distillation. Then we take the same initial pre-trained model as a student and enforce its hidden representations to be close to those of the teacher while optimizing the student with a masked auto-encoding objective. We empirically validate the efficacy of self-distillation on a variety of benchmark datasets for image and text classification tasks. Experimentally, we show that our proposed method outperforms all the relevant baselines. Theoretically, we analyze the proposed method with a simplified model to understand how self-distillation for further pre-training can potentially help improve the performance of the downstream tasks.

Depeng Li, Tianqi Wang, Junwei Chen et al.

Multi-view learning (MVL) has gained great success in integrating information from multiple perspectives of a dataset to improve downstream task performance. To make MVL methods more practical in an open-ended environment, this paper investigates a novel paradigm called multi-view class incremental learning (MVCIL), where a single model incrementally classifies new classes from a continual stream of views, requiring no access to earlier views of data. However, MVCIL is challenged by the catastrophic forgetting of old information and the interference with learning new concepts. To address this, we first develop a randomization-based representation learning technique serving for feature extraction to guarantee their separate view-optimal working states, during which multiple views belonging to a class are presented sequentially; Then, we integrate them one by one in the orthogonality fusion subspace spanned by the extracted features; Finally, we introduce selective weight consolidation for learning-without-forgetting decision-making while encountering new classes. Extensive experiments on synthetic and real-world datasets validate the effectiveness of our approach.

Xiang Li, Qianli Shen, Kenji Kawaguchi

The booming use of text-to-image generative models has raised concerns about their high risk of producing copyright-infringing content. While probabilistic copyright protection methods provide a probabilistic guarantee against such infringement, in this paper, we introduce Virtually Assured Amplification Attack (VA3), a novel online attack framework that exposes the vulnerabilities of these protection mechanisms. The proposed framework significantly amplifies the probability of generating infringing content on the sustained interactions with generative models and a non-trivial lower-bound on the success probability of each engagement. Our theoretical and experimental results demonstrate the effectiveness of our approach under various scenarios. These findings highlight the potential risk of implementing probabilistic copyright protection in practical applications of text-to-image generative models. Code is available at https://github.com/South7X/VA3.

Seanie Lee, Bruno Andreis, Kenji Kawaguchi et al.

Meta-learning approaches enable machine learning systems to adapt to new tasks given few examples by leveraging knowledge from related tasks. However, a large number of meta-training tasks are still required for generalization to unseen tasks during meta-testing, which introduces a critical bottleneck for real-world problems that come with only few tasks, due to various reasons including the difficulty and cost of constructing tasks. Recently, several task augmentation methods have been proposed to tackle this issue using domain-specific knowledge to design augmentation techniques to densify the meta-training task distribution. However, such reliance on domain-specific knowledge renders these methods inapplicable to other domains. While Manifold Mixup based task augmentation methods are domain-agnostic, we empirically find them ineffective on non-image domains. To tackle these limitations, we propose a novel domain-agnostic task augmentation method, Meta-Interpolation, which utilizes expressive neural set functions to densify the meta-training task distribution using bilevel optimization. We empirically validate the efficacy of Meta-Interpolation on eight datasets spanning across various domains such as image classification, molecule property prediction, text classification and speech recognition. Experimentally, we show that Meta-Interpolation consistently outperforms all the relevant baselines. Theoretically, we prove that task interpolation with the set function regularizes the meta-learner to improve generalization.

Yuxi Xie, Anirudh Goyal, Wenyue Zheng et al. · mila

We introduce an approach aimed at enhancing the reasoning capabilities of Large Language Models (LLMs) through an iterative preference learning process inspired by the successful strategy employed by AlphaZero. Our work leverages Monte Carlo Tree Search (MCTS) to iteratively collect preference data, utilizing its look-ahead ability to break down instance-level rewards into more granular step-level signals. To enhance consistency in intermediate steps, we combine outcome validation and stepwise self-evaluation, continually updating the quality assessment of newly generated data. The proposed algorithm employs Direct Preference Optimization (DPO) to update the LLM policy using this newly generated step-level preference data. Theoretical analysis reveals the importance of using on-policy sampled data for successful self-improving. Extensive evaluations on various arithmetic and commonsense reasoning tasks demonstrate remarkable performance improvements over existing models. For instance, our approach outperforms the Mistral-7B Supervised Fine-Tuning (SFT) baseline on GSM8K, MATH, and ARC-C, with substantial increases in accuracy to $81.8\%$ (+$5.9\%$), $34.7\%$ (+$5.8\%$), and $76.4\%$ (+$15.8\%$), respectively. Additionally, our research delves into the training and inference compute tradeoff, providing insights into how our method effectively maximizes performance gains. Our code is publicly available at https://github.com/YuxiXie/MCTS-DPO.

Weida Liang, Yiyou Sun, Shuyuan Nan et al.

Example-based guidance is widely used to improve mathematical reasoning at inference time, yet its effectiveness is highly unstable across problems and models-even when the guidance is correct and problem-relevant. We show that this instability arises from a previously underexplored gap between strategy usage-whether a reasoning strategy appears in successful solutions-and strategy executability-whether the strategy remains effective when instantiated as guidance for a target model. Through a controlled analysis of paired human-written and model-generated solutions, we identify a systematic dissociation between usage and executability: human- and model-derived strategies differ in structured, domain-dependent ways, leading to complementary strengths and consistent source-dependent reversals under guidance. Building on this diagnosis, we propose Selective Strategy Retrieval (SSR), a test-time framework that explicitly models executability by selectively retrieving and combining strategies using empirical, multi-route, source-aware signals. Across multiple mathematical reasoning benchmarks, SSR yields reliable and consistent improvements over direct solving, in-context learning, and single-source guidance, improving accuracy by up to $+13$ points on AIME25 and $+5$ points on Apex for compact reasoning models. Code and benchmark are publicly available at: https://github.com/lwd17/strategy-execute-pipeline.

Dong Bok Lee, Seanie Lee, Joonho Ko et al.

Dataset distillation methods have achieved remarkable success in distilling a large dataset into a small set of representative samples. However, they are not designed to produce a distilled dataset that can be effectively used for facilitating self-supervised pre-training. To this end, we propose a novel problem of distilling an unlabeled dataset into a set of small synthetic samples for efficient self-supervised learning (SSL). We first prove that a gradient of synthetic samples with respect to a SSL objective in naive bilevel optimization is \textit{biased} due to the randomness originating from data augmentations or masking. To address this issue, we propose to minimize the mean squared error (MSE) between a model's representations of the synthetic examples and their corresponding learnable target feature representations for the inner objective, which does not introduce any randomness. Our primary motivation is that the model obtained by the proposed inner optimization can mimic the \textit{self-supervised target model}. To achieve this, we also introduce the MSE between representations of the inner model and the self-supervised target model on the original full dataset for outer optimization. Lastly, assuming that a feature extractor is fixed, we only optimize a linear head on top of the feature extractor, which allows us to reduce the computational cost and obtain a closed-form solution of the head with kernel ridge regression. We empirically validate the effectiveness of our method on various applications involving transfer learning.

Yang Zhang, Yanfei Dong, Kenji Kawaguchi

Large language models (LLMs) have gained increasing attention due to their prominent ability to understand and process texts. Nevertheless, LLMs largely remain opaque. The lack of understanding of LLMs has obstructed the deployment in safety-critical scenarios and hindered the development of better models. In this study, we advance the understanding of LLM by investigating the significance of individual layers in LLMs. We propose an efficient sampling method to faithfully evaluate the importance of layers using Shapley values, a widely used explanation framework in feature attribution and data valuation. In addition, we conduct layer ablation experiments to assess the performance degradation resulting from the exclusion of specific layers. Our findings reveal the existence of cornerstone layers, wherein certain early layers can exhibit a dominant contribution over others. Removing one cornerstone layer leads to a drastic collapse of the model performance, often reducing it to random guessing. Conversely, removing non-cornerstone layers results in only marginal performance changes. This study identifies cornerstone layers in LLMs and underscores their critical role for future research.

Do Xuan Long, Kenji Kawaguchi, Min-Yen Kan et al.

Reasoning and predicting human opinions with large language models (LLMs) is essential yet challenging. Current methods employ role-playing with personae but face two major issues: LLMs are sensitive to even a single irrelevant persona, skewing predictions by up to 30%, and LLMs fail to reason strategically over personae. We propose Chain-of-Opinion (COO), a simple four-step solution modeling which and how to reason with personae, inspired by the Value--Belief--Norm (VBN) theory. COO differentiates between explicit personae (demographics and ideology) and implicit personae (historical opinions), involves: (1) filtering irrelevant attributes from explicit personae, (2) ranking implicit personae into a preferential list for selecting top-k, (3) applying novel VBN reasoning to extract user environmental and personal value, belief, and norm variables for accurate and reliable predictions, and (4) iterating VBN reasoning with progressively larger lists of implicit personae to handle potential persona insufficiency. COO efficiently achieves new state-of-the-art opinion prediction via prompting with only 5 inference calls, improving prior techniques by up to 4%. Notably, fine-tuning LMs with COO data results in significantly better opinion-aligned models, by up to 23%.

Yang Zhang, Yawei Li, Hannah Brown et al.

Feature attribution explains neural network outputs by identifying relevant input features. The attribution has to be faithful, meaning that the attributed features must mirror the input features that influence the output. One recent trend to test faithfulness is to fit a model on designed data with known relevant features and then compare attributions with ground truth input features.This idea assumes that the model learns to use all and only these designed features, for which there is no guarantee. In this paper, we solve this issue by designing the network and manually setting its weights, along with designing data. The setup, AttributionLab, serves as a sanity check for faithfulness: If an attribution method is not faithful in a controlled environment, it can be unreliable in the wild. The environment is also a laboratory for controlled experiments by which we can analyze attribution methods and suggest improvements.

Yang Zhang, Teoh Tze Tzun, Lim Wei Hern et al.

Diffusion models excel in many generative modeling tasks, notably in creating images from text prompts, a task referred to as text-to-image (T2I) generation. Despite the ability to generate high-quality images, these models often replicate elements from their training data, leading to increasing copyright concerns in real applications in recent years. In response to this raising concern about copyright infringement, recent studies have studied the copyright behavior of diffusion models when using direct, copyrighted prompts. Our research extends this by examining subtler forms of infringement, where even indirect prompts can trigger copyright issues. Specifically, we introduce a data generation pipeline to systematically produce data for studying copyright in diffusion models. Our pipeline enables us to investigate copyright infringement in a more practical setting, involving replicating visual features rather than entire works using seemingly irrelevant prompts for T2I generation. We generate data using our proposed pipeline to test various diffusion models, including the latest Stable Diffusion XL. Our findings reveal a widespread tendency that these models tend to produce copyright-infringing content, highlighting a significant challenge in this field.

Yawei Li, Yang Zhang, Kenji Kawaguchi et al.

Feature attribution methods attempt to explain neural network predictions by identifying relevant features. However, establishing a cohesive framework for assessing feature attribution remains a challenge. There are several views through which we can evaluate attributions. One principal lens is to observe the effect of perturbing attributed features on the model's behavior (i.e., faithfulness). While providing useful insights, existing faithfulness evaluations suffer from shortcomings that we reveal in this paper. In this work, we propose two new perspectives within the faithfulness paradigm that reveal intuitive properties: soundness and completeness. Soundness assesses the degree to which attributed features are truly predictive features, while completeness examines how well the resulting attribution reveals all the predictive features. The two perspectives are based on a firm mathematical foundation and provide quantitative metrics that are computable through efficient algorithms. We apply these metrics to mainstream attribution methods, offering a novel lens through which to analyze and compare feature attribution methods.

Zhiyuan Liu, An Zhang, Hao Fei et al.

Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in pretraining on such data. Conversely, Protein Language Models (PLMs) can understand and convert protein data into high-quality representations, but struggle to process texts. To address their limitations, we introduce ProtT3, a framework for Protein-to-Text Generation for Text-based Protein Understanding. ProtT3 empowers an LM to understand protein sequences of amino acids by incorporating a PLM as its protein understanding module, enabling effective protein-to-text generation. This collaboration between PLM and LM is facilitated by a cross-modal projector (i.e., Q-Former) that bridges the modality gap between the PLM's representation space and the LM's input space. Unlike previous studies focusing on protein property prediction and protein-text retrieval, we delve into the largely unexplored field of protein-to-text generation. To facilitate comprehensive benchmarks and promote future research, we establish quantitative evaluations for protein-text modeling tasks, including protein captioning, protein question-answering, and protein-text retrieval. Our experiments show that ProtT3 substantially surpasses current baselines, with ablation studies further highlighting the efficacy of its core components. Our code is available at https://github.com/acharkq/ProtT3.

Zhiyuan Liu, Yaorui Shi, An Zhang et al.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

Yang Zhang, Teoh Tze Tzun, Lim Wei Hern et al.

Recent advancements in diffusion models have notably improved the perceptual quality of generated images in text-to-image synthesis tasks. However, diffusion models often struggle to produce images that accurately reflect the intended semantics of the associated text prompts. We examine cross-attention layers in diffusion models and observe a propensity for these layers to disproportionately focus on certain tokens during the generation process, thereby undermining semantic fidelity. To address the issue of dominant attention, we introduce attention regulation, a computation-efficient on-the-fly optimization approach at inference time to align attention maps with the input text prompt. Notably, our method requires no additional training or fine-tuning and serves as a plug-in module on a model. Hence, the generation capacity of the original model is fully preserved. We compare our approach with alternative approaches across various datasets, evaluation metrics, and diffusion models. Experiment results show that our method consistently outperforms other baselines, yielding images that more faithfully reflect the desired concepts with reduced computation overhead. Code is available at https://github.com/YaNgZhAnG-V5/attention_regulation.

Zhiyuan Liu, Yanchen Luo, Han Huang et al.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Qianli Shen, Wai Hoh Tang, Zhun Deng et al.

Standard approaches for uncertainty quantification in deep learning and physics-informed learning have persistent limitations. Indicatively, strong assumptions regarding the data likelihood are required, the performance highly depends on the selection of priors, and the posterior can be sampled only approximately, which leads to poor approximations because of the associated computational cost. This paper introduces and studies confidence interval (CI) estimation for deterministic partial differential equations as a novel problem. That is, to propagate confidence, in the form of CIs, from data locations to the entire domain with probabilistic guarantees. We propose a method, termed Physics-Informed Confidence Propagation (PICProp), based on bi-level optimization to compute a valid CI without making heavy assumptions. We provide a theorem regarding the validity of our method, and computational experiments, where the focus is on physics-informed learning.

Esther Gan, Yiran Zhao, Liying Cheng et al.

Large Language Models (LLMs) have demonstrated impressive capabilities in reasoning using Chain-of-Thought (CoT) prompting. However, CoT can be biased by users' instruction. In this work, we study the reasoning robustness of LLMs to typographical errors, which can naturally occur in users' queries. We design an Adversarial Typo Attack ($\texttt{ATA}$) algorithm that iteratively samples typos for words that are important to the query and selects the edit that is most likely to succeed in attacking. It shows that LLMs are sensitive to minimal adversarial typographical changes. Notably, with 1 character edit, Mistral-7B-Instruct's accuracy drops from 43.7% to 38.6% on GSM8K, while with 8 character edits the performance further drops to 19.2%. To extend our evaluation to larger and closed-source LLMs, we develop the $\texttt{R$^2$ATA}$ benchmark, which assesses models' $\underline{R}$easoning $\underline{R}$obustness to $\underline{\texttt{ATA}}$. It includes adversarial typographical questions derived from three widely used reasoning datasets-GSM8K, BBH, and MMLU-by applying $\texttt{ATA}$ to open-source LLMs. $\texttt{R$^2$ATA}$ demonstrates remarkable transferability and causes notable performance drops across multiple super large and closed-source LLMs.

Haonan Wang, Qian Liu, Chao Du et al.

Extending context window sizes allows large language models (LLMs) to process longer sequences and handle more complex tasks. Rotary Positional Embedding (RoPE) has become the de facto standard due to its relative positional encoding properties that benefit long-context training. However, we observe that using RoPE with BFloat16 format results in numerical issues, causing it to deviate from its intended relative positional encoding, especially in long-context scenarios. This issue arises from BFloat16's limited precision and accumulates as context length increases, with the first token contributing significantly to this problem. To address this, we develop AnchorAttention, a plug-and-play attention method that alleviates numerical issues caused by BFloat16, improves long-context capabilities, and speeds up training. AnchorAttention reduces unnecessary attention computations, maintains semantic coherence, and boosts computational efficiency by treating the first token as a shared anchor with a consistent position ID, making it visible to all documents within the training context. Experiments on three types of LLMs demonstrate that AnchorAttention significantly improves long-context performance and reduces training time by over 50\% compared to standard full attention mechanisms, while preserving the original LLM's capabilities on general tasks. Our code is available at https://github.com/haonan3/AnchorContext.

Md Rifat Arefin, Yan Zhang, Aristide Baratin et al.

Models prone to spurious correlations in training data often produce brittle predictions and introduce unintended biases. Addressing this challenge typically involves methods relying on prior knowledge and group annotation to remove spurious correlations, which may not be readily available in many applications. In this paper, we establish a novel connection between unsupervised object-centric learning and mitigation of spurious correlations. Instead of directly inferring subgroups with varying correlations with labels, our approach focuses on discovering concepts: discrete ideas that are shared across input samples. Leveraging existing object-centric representation learning, we introduce CoBalT: a concept balancing technique that effectively mitigates spurious correlations without requiring human labeling of subgroups. Evaluation across the benchmark datasets for sub-population shifts demonstrate superior or competitive performance compared state-of-the-art baselines, without the need for group annotation. Code is available at https://github.com/rarefin/CoBalT.

Zihang Fu, Haonan Wang, Jian Kang et al.

Multimodal adaptation equips large language models (LLMs) with perceptual capabilities, but often weakens the reasoning ability inherited from language-only pretraining. This trade-off is especially pronounced in video-language models (VLMs), where visual alignment can impair temporal reasoning (TR) over sequential events. We propose MERIT, a training-free, task-driven model merging framework for restoring TR in VLMs. MERIT searches over layer-wise self-attention merging recipes between a VLM and its paired text-only backbone using an objective that improves TR while penalizing degradation in temporal perception (TP). Across three representative VLMs and multiple challenging video benchmarks, MERIT consistently improves TR, preserves or improves TP, and generalizes beyond the search set to four distinct benchmarks. It also outperforms uniform full-model merging and random layer selection, showing that effective recovery depends on selecting the right layers. Interventional masking and frame-level attribution further show that the selected layers are disproportionately important for reasoning and shift model decisions toward temporally and causally relevant evidence. These results show that targeted, perception-aware model merging can effectively restore TR in VLMs without retraining.

Shuchen Xue, Tianyu Xie, Tianyang Hu et al. · pku

Large language models (LLMs) predominantly use autoregressive (AR) approaches, but masked diffusion models (MDMs) are emerging as viable alternatives. A key challenge in comparing AR and MDM paradigms is their typical architectural difference: AR models are often decoder-only, while MDMs have largely been encoder-only. This practice of changing both the modeling paradigm and architecture simultaneously makes direct comparisons unfair, as it's hard to distinguish whether observed differences stem from the paradigm itself or the architectural shift. This research evaluates MDMs within a decoder-only framework to: (1) equitably compare MDM (as Any-Order AR, or AO-AR) and standard AR paradigms. Our investigation suggests that the standard AO-AR objective, which averages over all token permutations, may benefit from refinement, as many permutations appear less informative compared to the language's inherent left-to-right structure. (2) Investigate architectural influences (decoder-only vs. encoder-only) within MDMs. We demonstrate that while encoder-only MDMs model a simpler conditional probability space, decoder-only MDMs can achieve dramatic generation speedups ($\sim25\times$) and comparable perplexity with temperature annealing despite modeling a vastly larger space, highlighting key trade-offs. This work thus decouples core paradigm differences from architectural influences, offering insights for future model design. Code is available at https://github.com/scxue/AO-GPT-MDM.