NeuralNEB -- Neural Networks can find Reaction Paths Fast

20 July 2022

Papers citing "NeuralNEB -- Neural Networks can find Reaction Paths Fast"

5 / 5 papers shown

Title
Transferable Learning of Reaction Pathways from Geometric Priors Juno Nam Miguel Steiner Max Misterka Soojung Yang Avni P. Singhal Rafael Gómez-Bombarelli 32 0 0 21 Apr 2025
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions Chenru Duan Guan-Horng Liu Yuanqi Du Tianrong Chen Qiyuan Zhao Haojun Jia Carla P. Gomes Evangelos A. Theodorou Heather J. Kulik OT 37 3 0 20 Apr 2024
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 24 46 0 12 Apr 2023
Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials M. Schreiner Arghya Bhowmik T. Vegge Jonas Busk Ole Winther 21 62 0 25 Jul 2022
Understanding Failures in Out-of-Distribution Detection with Deep Generative Models Lily H. Zhang Mark Goldstein Rajesh Ranganath OODD 143 103 0 14 Jul 2021