Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

por Cheol Woo Park, Mordechai Kornbluth, Jonathan Vandermause, Chris Wolverton, Boris Kozinsky, Jonathan P. Mailoa
Publicado 2021

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

por Eric R. Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky
Publicado 2019

A community-powered search of machine learning strategy space to find NMR property prediction models.

por Lars A Bratholm, Will Gerrard, Brandon Anderson, Shaojie Bai, Sunghwan Choi, Lam Dang, Pavel Hanchar, Addison Howard, Sanghoon Kim, Zico Kolter, Risi Kondor, Mordechai Kornbluth, Youhan Lee, Youngsoo Lee, Jonathan P Mailoa, Thanh Tu Nguyen, Milos Popovic, Goran Rakocevic, Walter Reade, Wonho Song, Luka Stojanovic, Erik H Thiede, Nebojsa Tijanic, Andres Torrubia, Devin Willmott, Craig P Butts, David R Glowacki
Publicado 2021