ICLR 2025 Papers

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization. Our implementation is available at https://github.com/A-Chicharito-S/ChemGuide.

Point processes model the distribution of random point sets in mathematical spaces, such as spatial and temporal domains, with applications in fields like seismology, neuroscience, and economics. Existing statistical and machine learning models for point processes are predominantly constrained by their reliance on the characteristic intensity function, introducing an inherent trade-off between efficiency and flexibility. In this paper, we introduce Point Set Diffusion, a diffusion-based latent variable model that can represent arbitrary point processes on general metric spaces without relying on the intensity function. By directly learning to stochastically interpolate between noise and data point sets, our approach effectively captures the distribution of point processes and enables efficient, parallel sampling and flexible generation for complex conditional tasks. Experiments on synthetic and real-world datasets demonstrate that Point Set Diffusion achieves state-of-the-art performance in unconditional and conditional generation of spatial and spatiotemporal point processes while providing up to orders of magnitude faster sampling.

Deep learning has proven to be effective in a wide variety of loss minimization problems. However, many applications of interest, like minimizing projected Bellman error and min-max optimization, cannot be modelled as minimizing a scalar loss function but instead correspond to solving a variational inequality (VI) problem. This difference in setting has caused many practical challenges as naive gradient-based approaches from supervised learning tend to diverge and cycle in the VI case. In this work, we propose a principled surrogate-based approach compatible with deep learning to solve VIs. We show that our surrogate-based approach has three main benefits: (1) under assumptions that are realistic in practice (when hidden monotone structure is present, interpolation, and sufficient optimization of the surrogates), it guarantees convergence, (2) it provides a unifying perspective of existing methods, and (3) is amenable to existing deep learning optimizers like ADAM. Experimentally, we demonstrate our surrogate-based approach is effective in min-max optimization and minimizing projected Bellman error. Furthermore, in the deep reinforcement learning case, we propose a novel variant of TD(0) which is more compute and sample efficient.

Face recognition datasets are often collected by crawling Internet and without individuals' consents, raising ethical and privacy concerns. Generating synthetic datasets for training face recognition models has emerged as a promising alternative. However, the generation of synthetic datasets remains challenging as it entails adequate inter-class and intra-class variations. While advances in generative models have made it easier to increase intra-class variations in face datasets (such as pose, illumination, etc.), generating sufficient inter-class variation is still a difficult task. In this paper, we formulate the dataset generation as a packing problem on the embedding space (represented on a hypersphere) of a face recognition model and propose a new synthetic dataset generation approach, called HyperFace. We formalize our packing problem as an optimization problem and solve it with a gradient descent-based approach. Then, we use a conditional face generator model to synthesize face images from the optimized embeddings. We use our generated datasets to train face recognition models and evaluate the trained models on several benchmarking real datasets. Our experimental results show that models trained with HyperFace achieve state-of-the-art performance in training face recognition using synthetic datasets. Project page: https://www.idiap.ch/paper/hyperface

The tokenization of audio with neural audio codec models is a vital part of modern AI pipelines for the generation or understanding of speech, alone or in a multimodal context. Traditionally such tokenization models have concentrated on low parameter-count architectures using only components with strong inductive biases. In this work we show that by applying a transformer architecture with large parameter count to this problem, and applying a flexible Finite Scalar Quantization (FSQ) based bottleneck, it is possible to reach state-of-the-art speech quality at extremely low bit-rates of $400$ or $700$ bits-per-second. The trained models strongly out-perform existing baselines in both objective and subjective tests.

We introduce a Transformer-based approach to computational enumerative geometry, specifically targeting the computation of $\psi$-class intersection numbers on the moduli space of curves. Traditional methods for calculating these numbers suffer from factorial computational complexity, making them impractical to use. By reformulating the problem as a continuous optimization task, we compute intersection numbers across a wide value range from $10^{-45}$ to $10^{45}$. To capture the recursive nature inherent in these intersection numbers, we propose the Dynamic Range Activator (DRA), a new activation function that enhances the Transformer's ability to model recursive patterns and handle severe heteroscedasticity. Given precision requirements for computing the intersections, we quantify the uncertainty of the predictions using Conformal Prediction with a dynamic sliding window adaptive to the partitions of equivalent number of marked points. To the best of our knowledge, there has been no prior work on modeling recursive functions with such a high-variance and factorial growth. Beyond simply computing intersection numbers, we explore the enumerative "world-model" of Transformers. Our interpretability analysis reveals that the network is implicitly modeling the Virasoro constraints in a purely data-driven manner. Moreover, through abductive hypothesis testing, probing, and causal inference, we uncover evidence of an emergent internal representation of the the large-genus asymptotic of $\psi$-class intersection numbers. These findings suggest that the network internalizes the parameters of the asymptotic closed-form and the polynomiality phenomenon of $\psi$-class intersection numbers in a non-linear manner.

Robot learning is witnessing a significant increase in the size, diversity, and complexity of pre-collected datasets, mirroring trends in domains such as natural language processing and computer vision. Many robot learning methods treat such datasets as multi-task expert data and learn a multi-task, generalist policy by training broadly across them. Notably, while these generalist policies can improve the average performance across many tasks, the performance of generalist policies on any one task is often suboptimal due to negative transfer between partitions of the data, compared to task-specific specialist policies. In this work, we argue for the paradigm of training policies during deployment given the scenarios they encounter: rather than deploying pre-trained policies to unseen problems in a zero-shot manner, we non-parametrically retrieve and train models directly on relevant data at test time. Furthermore, we show that many robotics tasks share considerable amounts of low-level behaviors and that retrieval at the "sub"-trajectory granularity enables significantly improved data utilization, generalization, and robustness in adapting policies to novel problems. In contrast, existing full-trajectory retrieval methods tend to underutilize the data and miss out on shared cross-task content. This work proposes STRAP, a technique for leveraging pre-trained vision foundation models and dynamic time warping to retrieve sub-sequences of trajectories from large training corpora in a robust fashion. STRAP outperforms both prior retrieval algorithms and multi-task learning methods in simulated and real experiments, showing the ability to scale to much larger offline datasets in the real world as well as the ability to learn robust control policies with just a handful of real-world demonstrations.

Large Language Models (LLMs) vary in their abilities on a range of tasks. Initiatives such as the Open LLM Leaderboard aim to quantify these differences with several large benchmarks (sets of test items to which an LLM can respond either correctly or incorrectly). However, high correlations within and between benchmark scores suggest that (1) there exists a small set of common underlying abilities that these benchmarks measure, and (2) items tap into redundant information and the benchmarks may thus be considerably compressed. We use data from n > 5000 LLMs to identify the most informative items of six benchmarks, ARC, GSM8K, HellaSwag, MMLU, TruthfulQA and WinoGrande (with d = 28,632 items in total). From them we distill a sparse benchmark, metabench, that has less than 3% of the original size of all six benchmarks combined. This new sparse benchmark goes beyond point scores by yielding estimators of the underlying benchmark-specific abilities. We show that these estimators (1) can be used to reconstruct each original individual benchmark score with, on average, 1.24% root mean square error (RMSE), (2) reconstruct the original total score with 0.58% RMSE, and (3) have a single underlying common factor whose Spearman correlation with the total score is r = 0.94.

The ability to construct transferable descriptors for molecular and biological systems has broad applications in drug discovery, molecular dynamics, and protein analysis. Geometric graph neural networks (Geom-GNNs) utilizing all-atom information have revolutionized atomistic simulations by enabling the prediction of interatomic potentials and molecular properties. Despite these advances, the application of all-atom Geom-GNNs in protein modeling remains limited due to computational constraints. In this work, we first demonstrate the potential of pre-trained Geom-GNNs as zero-shot transfer learners, effectively modeling protein systems with all-atom granularity. Through extensive experimentation to evaluate their expressive power, we characterize the scaling behaviors of Geom-GNNs across self-supervised, supervised, and unsupervised setups. Interestingly, we find that Geom-GNNs deviate from conventional power-law scaling observed in other domains, with no predictable scaling principles for molecular representation learning. Furthermore, we show how pre-trained graph embeddings can be directly used for analysis and synergize with other architectures to enhance expressive power for protein modeling.

LLM-driven multi-agent collaboration (MAC) systems have demonstrated impressive capabilities in automatic software development at the function level. However, their heavy reliance on human design limits their adaptability to the diverse demands of real-world software development. To address this limitation, we introduce EvoMAC, a novel self-evolving paradigm for MAC networks. Inspired by traditional neural network training, EvoMAC obtains text-based environmental feedback by verifying the MAC network's output against a target proxy and leverages a novel textual backpropagation to update the network. To extend coding capabilities beyond function-level tasks to more challenging software-level development, we further propose RSD-Bench, a requirement-oriented software development benchmark, which features complex and diverse software requirements along with automatic evaluation of requirement correctness. Our experiments show that: i) The automatic requirement-aware evaluation in RSD-Bench closely aligns with human evaluations, validating its reliability as a software-level coding benchmark. ii) EvoMAC outperforms previous SOTA methods on both the software-level RSD-Bench and the function-level HumanEval benchmarks, reflecting its superior coding capabilities.

Dynamic workflow scheduling (DWS) in cloud computing presents substantial challenges due to heterogeneous machine configurations, unpredictable workflow arrivals/patterns, and constantly evolving environments. However, existing research often assumes homogeneous setups and static conditions, limiting flexibility and adaptability in real-world scenarios. In this paper, we propose a novel *Graph assisted Offline-Online Deep Reinforcement Learning* (GOODRL) approach to building an effective and efficient scheduling agent for DWS. Our approach features three key innovations: (1) a *task-specific* graph representation and a *Graph Attention Actor Network* that enable the agent to dynamically assign focused tasks to heterogeneous machines while explicitly considering the future impact of each machine on these tasks; (2) a *system-oriented* graph representation and a *Graph Attention Critic Network* that facilitate efficient processing of new information and understanding its impact on the current state, crucial for managing unpredictable workflow arrivals/patterns in real-time; and (3) an *offline-online* method that utilizes imitation learning for effective offline training and applies gradient control and decoupled high-frequency critic training techniques during online learning to sustain the agent’s robust performance in rapidly changing environments. Experimental results demonstrate that GOODRL significantly outperforms several state-of-the-art algorithms, achieving substantially lower mean flowtime and high adaptability in various online and offline scenarios.

Investigating flat minima on loss surfaces in parameter space is well-documented in the supervised learning context, highlighting its advantages for model generalization. However, limited attention has been paid to the reinforcement learning (RL) context, where the impact of flatter reward landscapes in policy parameter space remains largely unexplored. Beyond merely extrapolating from supervised learning, which suggests a link between flat reward landscapes and enhanced generalization, we aim to formally connect the flatness of the reward surface to the robustness of RL models. In policy models where a deep neural network determines actions, flatter reward landscapes in response to parameter perturbations lead to consistent rewards even when actions are perturbed. Moreover, robustness to action perturbations further enhances robustness against other variations, such as changes in state transition probabilities and reward functions. We extensively simulate various RL environments, confirming the consistent benefits of flatter reward landscapes in enhancing the robustness of RL under diverse conditions, including action selection, transition dynamics, and reward functions. The code for these experiments is available at https://github.com/HK-05/flatreward-RRL.

There has been considerable divergence of opinion on the reasoning abilities of Large Language Models (LLMs). While the initial optimism that reasoning might emerge automatically with scale has been tempered thanks to a slew of counterexamples--ranging from multiplication to simple planning--there persists a wide spread belief that LLMs can self-critique and improve their own solutions in an iterative fashion. This belief seemingly rests on the assumption that verification of correctness should be easier than generation--a rather classical argument from computational complexity--which should be irrelevant to LLMs to the extent that what they are doing is approximate retrieval. In this paper, we set out to systematically investigate the effectiveness of iterative prompting in the context of reasoning and planning. We present a principled empirical study of the performance of GPT-4 in three domains: Game of 24, Graph Coloring, and STRIPS planning. We experiment both with the model critiquing its own answers and with an external correct reasoner verifying proposed solutions. In each case, we analyze whether the content of criticisms actually affects bottom line performance, and whether we can ablate elements of the augmented system without losing performance. We observe significant performance collapse with self-critique and significant performance gains with sound external verification. We also note that merely re-prompting with a sound verifier maintains most of the benefits of more involved setups.

Dense feature matching methods aim to estimate a dense correspondence field between images. Inaccurate correspondence can occur due to the presence of unmatchable region, necessitating the need for certainty measurement. This is typically addressed by training a binary classifier to decide whether each predicted correspondence is reliable. However, deep neural network-based classifiers can be vulnerable to image corruptions or perturbations, making it difficult to obtain reliable matching pairs in corrupted scenario. In this work, we propose an evidential deep learning framework to enhance the robustness of dense matching against corruptions. We modify the certainty prediction branch in dense matching models to generate appropriate belief masses and compute the certainty score by taking expectation over the resulting Dirichlet distribution. We evaluate our method on a wide range of benchmarks and show that our method leads to improved robustness against common corruptions and adversarial attacks, achieving up to 10.1\% improvement under severe corruptions.

Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training algorithms. In general, GFlowNets are trained by fitting the forward flow to the backward flow on sampled training objects. Prior work focused on the choice of training objects, parameterizations, sampling and resampling strategies, and backward policies, aiming to enhance credit assignment, exploration, or exploitation of the training process. However, the choice of regression loss, which can highly influence the exploration and exploitation behavior of the under-training policy, has been overlooked. Due to the lack of theoretical understanding for choosing an appropriate regression loss, most existing algorithms train the flow network by minimizing the squared error of the forward and backward flows in log-space, i.e., using the quadratic regression loss. In this work, we rigorously prove that distinct regression losses correspond to specific divergence measures, enabling us to design and analyze regression losses according to the desired properties of the corresponding divergence measures. Specifically, we examine two key properties: zero-forcing and zero-avoiding, where the former promotes exploitation and higher rewards, and the latter encourages exploration and enhances diversity. Based on our theoretical framework, we propose three novel regression losses, namely, Shifted-Cosh, Linex(1/2), and Linex(1). We evaluate them across three benchmarks: hyper-grid, bit-sequence generation, and molecule generation. Our proposed losses are compatible with most existing training algorithms, and significantly improve the performances of the algorithms concerning convergence speed, sample diversity, and robustness.

Low-rank adaptation (LoRA) has become a prevalent method for adapting pre-trained large language models to downstream tasks. However, the simple low-rank decomposition form may constrain the optimization flexibility. To address this limitation, we introduce Location-aware Cosine Adaptation (LoCA), a novel frequency-domain parameter-efficient fine-tuning method based on inverse Discrete Cosine Transform (iDCT) with selective locations of learnable components. We begin with a comprehensive theoretical comparison between frequency-domain and low-rank decompositions for fine-tuning pre-trained large models. Our analysis reveals that frequency-domain decomposition with carefully selected frequency components can surpass the expressivity of traditional low-rank-based methods. Furthermore, we demonstrate that iDCT offers a more efficient implementation compared to inverse Discrete Fourier Transform (iDFT), allowing for better selection and tuning of frequency components while maintaining equivalent expressivity to the optimal iDFT-based adaptation. By employing finite-difference approximation to estimate gradients for discrete locations of learnable coefficients on the DCT spectrum, LoCA dynamically selects the most informative frequency components during training. Experiments on diverse language and vision fine-tuning tasks demonstrate that LoCA offers enhanced parameter efficiency while maintains computational feasibility comparable to low-rank-based methods.

Despite their advances and success, real-world deep neural networks are known to be vulnerable to adversarial attacks. Universal adversarial perturbation, an input-agnostic attack, poses a serious threat for them to be deployed in security-sensitive systems. In this case, a single universal adversarial perturbation deceives the model on a range of clean inputs without requiring input-specific optimization, which makes it particularly threatening. In this work, we observe that universal adversarial perturbations usually lead to abnormal entropy spectrum in hidden layers, which suggests that the prediction is dominated by a small number of ``feature'' in such cases (rather than democratically by many features). Inspired by this, we propose an efficient yet effective defense method for mitigating UAPs called \emph{Democratic Training} by performing entropy-based model enhancement to suppress the effect of the universal adversarial perturbations in a given model. \emph{Democratic Training} is evaluated with 7 neural networks trained on 5 benchmark datasets and 5 types of state-of-the-art universal adversarial attack methods. The results show that it effectively reduces the attack success rate, improves model robustness and preserves the model accuracy on clean samples.

The covariance for clean data given a noisy observation is an important quantity in many training-free guided generation methods for diffusion models. Current methods require heavy test-time computation, altering the standard diffusion training process or denoiser architecture, or making heavy approximations. We propose a new framework that sidesteps these issues by using covariance information that is available for free from training data and the curvature of the generative trajectory, which is linked to the covariance through the second-order Tweedie's formula. We integrate these sources of information using (i) a novel method to transfer covariance estimates across noise levels and (ii) low-rank updates in a given noise level. We validate the method on linear inverse problems, where it outperforms recent baselines, especially with fewer diffusion steps.

Backdoor attacks on deep neural networks (DNNs) have emerged as a significant security threat, allowing adversaries to implant hidden malicious behaviors during the model training phase. Pre-processing-based defense, which is one of the most important defense paradigms, typically focuses on input transformations or backdoor trigger inversion (BTI) to deactivate or eliminate embedded backdoor triggers during the inference process. However, these methods suffer from inherent limitations: transformation-based defenses often fail to balance model utility and defense performance, while BTI-based defenses struggle to accurately reconstruct trigger patterns without prior knowledge. In this paper, we propose REFINE, an inversion-free backdoor defense method based on model reprogramming. REFINE consists of two key components: \textbf{(1)} an input transformation module that disrupts both benign and backdoor patterns, generating new benign features; and \textbf{(2)} an output remapping module that redefines the model's output domain to guide the input transformations effectively. By further integrating supervised contrastive loss, REFINE enhances the defense capabilities while maintaining model utility. Extensive experiments on various benchmark datasets demonstrate the effectiveness of our REFINE and its resistance to potential adaptive attacks.