WebSep 10, 2024 · The recent increase in machine learning (ML) and artificial intelligence (AI) efforts has completely revolutionized the way that researchers nowadays deal with such … WebOct 1, 2024 · Effective two and three-body potentials in a cubic B-spline basis with regularized linear regression are combined to obtain machine-learning potentials that are physically interpretable, sufficiently accurate for applications, as fast as the fastest traditional empirical potentials, and two to four orders of magnitude faster than state-of …
Intelligent-ReaxFF: Evaluating the reactive force field
WebJun 5, 2016 · 30 Rare events in biophysics take place over very long time scales and cannot be sufficiently sampled by unbiased MD simulation, with currently available computing resources. Consequently, there ... WebDec 19, 2024 · FLARE: Fast Learning of Atomistic Rare Events Major Features. We implement Sparse GP, all the kernels and descriptors in C++ with Python interface. We implement Full... Documentations and … scouting dutmella
Little swirling mysteries: New research uncovers dynamics of …
WebMar 24, 2024 · L. Deringer, “ Modelling and understanding battery materials with machine-learning-driven atomistic simulations ... J. Behler, and M. Bernasconi, “ Fast crystallization of the phase change ... L. Sun, A. M. Kolpak, and B. Kozinsky, “ On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events,” npj Comput ... WebDec 30, 2024 · Fast learning of atomistic rare events (FLARE) FLARE 57 is an “on the fly” (also called active learning 58) ML interatomic potential method based on the … WebIntroduction to FLARE: Fast Learning of Atomistic Rare Events¶ Jonathan Vandermause (jonathan_vandermause @ g. harvard. edu) Learning … scouting ducks with a drone