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Jul 30

Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

  • 6 authors
·
Mar 31, 2025

PluraMath: Extending Mathematical Reasoning Evaluation Beyond High-Resource Languages

Mathematical reasoning has become a central task for evaluating and tuning reasoning Large Language Models (LLMs), yet existing benchmarks remain heavily biased toward high-resource languages, with English and Chinese dominating both pre-training corpora and evaluation suites. The recently released PolyMath (Wang et al., 2025) dataset represents a significant step forward, yet its coverage is still limited to 18 only high-resource languages. To address this gap, we introduce PluraMath, an extension of PolyMath to 18 additional {underrepresented languages spanning 6 language families -- ranging from mid-resource to extreme low-resource settings. We constructed the dataset through a human-curated pipeline, where native speakers thoroughly validated pre-computed translations. Using PluraMath, we then benchmark 27 reasoning LLMs across four model scales -- small, mid-size, large, and closed-source ensembles -- probing the multilingual mathematical reasoning capabilities of state-of-the-art models under diverse linguistic conditions. Our fine-grained analysis confirms a persistent gap in mathematical reasoning performance between high-resource and underrepresented languages, with stronger results largely associated with better instruction-following ability. We fully open-source our dataset, data acquisition pipeline, and evaluation framework, with the goal of lowering the barrier to multilingual benchmark development for underrepresented communities.