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

by Cheol Woo Park, Mordechai Kornbluth, Jonathan Vandermause, Chris Wolverton, Boris Kozinsky, Jonathan P. Mailoa
Published 2021-05-01

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

by Eric R. Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky
Published 2019-07-01

Chalcogen-hyperdoped germanium for short-wavelength infrared photodetection

by Hemi H. Gandhi, David Pastor, Tuan T. Tran, Stefan Kalchmair, Lachlan A. Smillie, Jonathan P. Mailoa, Ruggero Milazzo, Enrico Napolitani, Marko Loncar, James S. Williams, Michael J. Aziz, Eric Mazur
Published 2020-07-01

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

by 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
Published 2021-01-01