Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials

25 July 2022

Papers citing "Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials"

8 / 8 papers shown

Title
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 125 23 0 01 Mar 2024
NeuralNEB -- Neural Networks can find Reaction Paths Fast Mathias Jacob Schreiner Arghya Bhowmik Tejs Vegge Peter Bjørn Jørgensen Ole Winther 79 25 0 20 Jul 2022
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 107 531 0 05 Feb 2021
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 106 913 0 14 Oct 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 56 263 0 10 Jul 2020
A Gentle Introduction to Deep Learning for Graphs D. Bacciu Federico Errica Alessio Micheli Marco Podda AI4CE GNN 90 280 0 29 Dec 2019
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 57 614 0 28 Jan 2018
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.8K 150,039 0 22 Dec 2014