The paper introduces two Hessian-based data augmentation techniques—UniAug and ModeAug—to improve machine‑learning interatomic potentials (MLIPs). These methods use simple Taylor expansions to generate augmented configurations without modifying training objectives or increasing computational overhead. Experiments on both non‑equilibrium and equilibrium datasets show that the augmentations enhance model accuracy and provide practical guidelines for specific tasks.
By Bumju Kwak, Jeonghee Jo
arXiv:2509.21624v4 Announce Type: replace
Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
arXiv:2512. 21227v3 Announce Type: replace-cross Abstract: In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks, diffusion models, and large language models.
By Xiao-Qi Han, Ze-Feng Gao, Wen-Kao Li, Peng-Jie Guo, Zhong-Yi Lu
arXiv:2602. 04861v2 Announce Type: replace-cross Abstract: Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force regression evaluations can miss.
By Ryan Liu, Eric Qu, Tobias Kreiman, Samuel M. Blau, Aditi S. Krishnapriyan
arXiv:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
arXiv:2606. 00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials.
By Pavlo Melnyk, Anmar Karmush, M{\aa}rten Wadenb\"ack, Ania Beatriz Rodr\'iguez-Barrera, Johanna Rosen, Michael Felsberg, Jonas Bj\"ork