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finding_confs
finding_confs PublicSource code for the paper "Alleviating the Conformational Bottleneck in Mechanistic Modeling with Bayesian Optimization".
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distortion-interaction_ML
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finding_barriers
finding_barriers PublicCode and data used for the publication "Reformulating Reactivity Design for Data-Efficient Machine Learning"
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finding_ligands
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awesome-python-chemistry
awesome-python-chemistry PublicForked from lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
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- finding_ligands Public
Bayesian optimization and docking combined to quickly search for high-potency drug compounds
the-grayson-group/finding_ligands’s past year of commit activity - finding_confs Public
Source code for the paper "Alleviating the Conformational Bottleneck in Mechanistic Modeling with Bayesian Optimization".
the-grayson-group/finding_confs’s past year of commit activity - finding_barriers Public
Code and data used for the publication "Reformulating Reactivity Design for Data-Efficient Machine Learning"
the-grayson-group/finding_barriers’s past year of commit activity - distortion-interaction_ML Public
Repository for the paper titled "Distortion/Interaction Analysis via Machine Learning"
the-grayson-group/distortion-interaction_ML’s past year of commit activity - iodata Public Forked from theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
the-grayson-group/iodata’s past year of commit activity - GoodVibes Public Forked from patonlab/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
the-grayson-group/GoodVibes’s past year of commit activity - awesome-python-chemistry Public Forked from lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
the-grayson-group/awesome-python-chemistry’s past year of commit activity
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