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Publications
Origin of Nonlinear Circular Photocurrent in 2D Semiconductor MoS_{2}.
Robotics can help address the growing worker shortage challenge of the manufacturing industry. As such, machine tending is a task collaborat… (see more)ive robots can tackle that can also highly boost productivity. Nevertheless, existing robotics systems deployed in that sector rely on a fixed single-arm setup, whereas mobile robots can provide more flexibility and scalability. In this work, we introduce a multi-agent multi-machine tending learning framework by mobile robots based on Multi-agent Reinforcement Learning (MARL) techniques with the design of a suitable observation and reward. Moreover, an attention-based encoding mechanism is developed and integrated into Multi-agent Proximal Policy Optimization (MAPPO) algorithm to boost its performance for machine tending scenarios. Our model (AB-MAPPO) outperformed MAPPO in this new challenging scenario in terms of task success, safety, and resources utilization. Furthermore, we provided an extensive ablation study to support our various design decisions.
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators… (see more) 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… (see more) 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 … (see more)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… (see more)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.
