GRC 2024 - extras for talk and poster: Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling

Title: Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling
Poster time: 07/22/2024, 07/23/2024 | 4-6pm ET
Talk time: 07/23/2024 | 9:05 - 9:20 pm ET

our paper

ChemArxiv PREPRINT

ML tools | codes

hippynn - official github repo of HIP-NN-TS code
HIP-NN-TS [tensor-sensitive] - new paper
HIP-NN - original paper
TorchAni - new Pytorch implementation of ANI-1x and other ANI potentials
ANI-1x ML potential - paper

TPS links

OpenPathSampling - Python package for TPS
TPS - comprehensive review

would like to follow-up or connect?

nfedik@lanl.gov
  scan qr