Publications
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.
Journal of Chemical Theory and Computation
(2023)
20
164
(doi: 10.1021/acs.jctc.3c00710)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
(2023)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
Journal of Chemical Physics
(2023)
159
164101
(doi: 10.1063/5.0158783)
Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
(2023)
(doi: 10.17863/CAM.104854)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
(2023)
(doi: 10.48550/arxiv.2309.03161)
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows
Journal of Chemical Physics
(2023)
159
124801
(doi: 10.1063/5.0156845)
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
(2023)
(doi: 10.26434/chemrxiv-2023-l85nf)
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
(2023)
(doi: 10.48550/arxiv.2306.11421)
Neural Network Activation Similarity: A New Measure to Assist Decision Making in Chemical Toxicology
Chemical Science
(2020)
11
7335
(doi: 10.1039/d0sc01637c)
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics
J Med Chem
(2018)
61
5442
(doi: 10.1021/acs.jmedchem.8b00494)
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