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Publications
Scalable Equilibrium Sampling with Sequential Boltzmann Generators
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators… (voir plus) tackle this problem by pairing powerful normalizing flows with importance sampling to obtain statistically independent samples under the target distribution. In this paper, we extend the Boltzmann generator framework and introduce Sequential Boltzmann generators (SBG) with two key improvements. The first is a highly efficient non-equivariant Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates. In contrast to equivariant continuous flows of prior methods, we leverage exactly invertible non-equivariant architectures which are highly efficient both during sample generation and likelihood computation. As a result, this unlocks more sophisticated inference strategies beyond standard importance sampling. More precisely, as a second key improvement we perform inference-time scaling of flow samples using annealed Langevin dynamics which transports samples toward the target distribution leading to lower variance (annealed) importance weights which enable higher fidelity resampling with sequential Monte Carlo. SBG achieves state-of-the-art performance w.r.t. all metrics on molecular systems, demonstrating the first equilibrium sampling in Cartesian coordinates of tri, tetra, and hexapeptides that were so far intractable for prior Boltzmann generators.
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators… (voir plus) tackle this problem by pairing powerful normalizing flows with importance sampling to obtain statistically independent samples under the target distribution. In this paper, we extend the Boltzmann generator framework and introduce Sequential Boltzmann generators (SBG) with two key improvements. The first is a highly efficient non-equivariant Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates. In contrast to equivariant continuous flows of prior methods, we leverage exactly invertible non-equivariant architectures which are highly efficient both during sample generation and likelihood computation. As a result, this unlocks more sophisticated inference strategies beyond standard importance sampling. More precisely, as a second key improvement we perform inference-time scaling of flow samples using annealed Langevin dynamics which transports samples toward the target distribution leading to lower variance (annealed) importance weights which enable higher fidelity resampling with sequential Monte Carlo. SBG achieves state-of-the-art performance w.r.t. all metrics on molecular systems, demonstrating the first equilibrium sampling in Cartesian coordinates of tri, tetra, and hexapeptides that were so far intractable for prior Boltzmann generators.
Most safety training methods for large language models (LLMs) based on fine-tuning rely on dramatically changing the output distribution of … (voir plus)the model when faced with a harmful request, shifting it from an unsafe answer to a refusal to respond. These methods inherently compromise model capabilities and might make auto-regressive models vulnerable to attacks that make likely an initial token of affirmative response. To avoid that, we propose to expand the model's vocabulary with a special token we call red flag token () and propose to fine-tune the model to generate this token at any time harmful content is generated or about to be generated. This novel safety training method effectively augments LLMs into generative classifiers of harmfulness at all times during the conversation. This method offers several advantages: it enables the model to explicitly learn the concept of harmfulness while marginally affecting the generated distribution, thus maintaining the model's utility. It also evaluates each generated answer rather than just the input prompt and provides a stronger defence against sampling-based attacks. In addition, it simplifies the evaluation of the model's robustness and reduces correlated failures when combined with a classifier. We further show an increased robustness to long contexts, and supervised fine-tuning attacks.
Inspired by the principle of deliberate practice in human learning, we propose Deliberate Practice for Synthetic Data Generation (DP), a nov… (voir plus)el framework that improves sample efficiency through dynamic synthetic data generation. Prior work has shown that scaling synthetic data is inherently challenging, as naively adding new data leads to diminishing returns. To address this, pruning has been identified as a key mechanism for improving scaling, enabling models to focus on the most informative synthetic samples. Rather than generating a large dataset and pruning it afterward, DP efficiently approximates the direct generation of informative samples. We theoretically show how training on challenging, informative examples improves scaling laws and empirically validate that DP achieves better scaling performance with significantly fewer training samples and iterations. On ImageNet-100, DP generates 3.4x fewer samples and requires six times fewer iterations, while on ImageNet-1k, it generates 8x fewer samples with a 30 percent reduction in iterations, all while achieving superior performance compared to prior work.
As large vision language models (VLMs) are increasingly used as automated evaluators, understanding their ability to effectively compare dat… (voir plus)a pairs as instructed in the prompt becomes essential. To address this, we present PairBench, a low-cost framework that systematically evaluates VLMs as customizable similarity tools across various modalities and scenarios. Through PairBench, we introduce four metrics that represent key desiderata of similarity scores: alignment with human annotations, consistency for data pairs irrespective of their order, smoothness of similarity distributions, and controllability through prompting. Our analysis demonstrates that no model, whether closed- or open-source, is superior on all metrics; the optimal choice depends on an auto evaluator's desired behavior (e.g., a smooth vs. a sharp judge), highlighting risks of widespread adoption of VLMs as evaluators without thorough assessment. For instance, the majority of VLMs struggle with maintaining symmetric similarity scores regardless of order. Additionally, our results show that the performance of VLMs on the metrics in PairBench closely correlates with popular benchmarks, showcasing its predictive power in ranking models.
The pace of evolution of Large Language Models (LLMs) necessitates new approaches for rigorous and comprehensive evaluation. Traditional hum… (voir plus)an annotation is increasingly impracticable due to the complexities and costs involved in generating high-quality, challenging problems, particularly for tasks such as long-context reasoning. Moreover, the rapid saturation of existing human-curated benchmarks by LLMs further necessitates the need to develop scalable and automatically renewable evaluation methodologies. In this work, we introduce **CHASE**, a unified framework to synthetically generate challenging problems using LLMs without human involvement. For a given task, our approach builds a hard problem in a bottom-up manner from simpler components. Moreover since we want to generate synthetic data for evaluation, our framework decomposes the generation process into independently verifiable sub-tasks, thereby ensuring a high level of quality and correctness. We implement CHASE to create evaluation benchmarks across three diverse domains: document-based question answering, repository-level code completion, and math reasoning. The performance of state-of-the-art LLMs on these synthetic benchmarks lies in the range of 40-60\% accuracy, thereby demonstrating the effectiveness of our framework at generating hard problems. Our experiments further reveal that the Gemini models significantly outperform other LLMs at long-context reasoning, and that the performance of all LLMs drastically drops by as much as 70\% when we scale up the context size to 50k tokens.
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher… (voir plus) theoretical energy density and improved safety. However, their adoption is currently hindered by their lower effective ionic conductivity, a quantity that governs charge and discharge rates. Identifying highly ion-conductive materials using conventional theoretical calculations and experimental validation is both time-consuming and resource-intensive. While machine learning holds the promise to expedite this process, relevant ionic conductivity and structural data is scarce. Here, we present OBELiX, a domain-expert-curated database of
