Uncertainty-biased molecular dynamics for learning uniformly accurate
interatomic potentials

Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

3 December 2023

Viktor Zaverkin

David Holzmüller

Henrik Christiansen

Federico Errica

Francesco Alesiani

Makoto Takamoto

Mathias Niepert

Johannes Kastner

Papers citing "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials"

9 / 9 papers shown

Title
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning Kisung Kang Thomas A. R. Purcell Christian Carbogno Matthias Scheffler AI4CE 17 0 0 18 Sep 2024
Active Learning for Neural PDE Solvers Daniel Musekamp Marimuthu Kalimuthu David Holzmüller Makoto Takamoto Carlos Fernandez AI4CE 41 4 0 02 Aug 2024
Physics-Informed Weakly Supervised Learning for Interatomic Potentials Makoto Takamoto Viktor Zaverkin Mathias Niepert AI4CE 55 0 0 23 Jul 2024
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables Aik Rui Tan Johannes C. B. Dietschreit Rafael Gómez-Bombarelli 20 2 0 06 Feb 2024
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization Hikaru Ibayashi Taufeq Mohammed Razakh Liqiu Yang T. Linker M. Olguin ... Ye Luo R. Kalia A. Nakano K. Nomura P. Vashishta 30 9 0 14 Mar 2023
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 36 64 0 09 Oct 2022
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials Viktor Zaverkin Johannes Kastner 32 67 0 15 Sep 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 190 1,229 0 08 Jan 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 221 500 0 20 Oct 2020