no code implementations • 8 Feb 2022 • Rebecca K. Walters, Ella M. Gale, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland
The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years.
no code implementations • 26 Jan 2021 • Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod, David R. Glowacki
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional relaxation and kinetic processes which transfer population between different potential energy surfaces of the same spin symmetry.
Chemical Physics
1 code implementation • 13 Aug 2020 • Lars A. Bratholm, Will Gerrard, Brandon Anderson, Shaojie Bai, Sunghwan Choi, Lam Dang, Pavel Hanchar, Addison Howard, Guillaume Huard, 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, Kaggle participants
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions.
Ranked #1 on NMR J-coupling on QM9