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graph-pes Public
Forked from jla-gardner/graph-pestrain and use graph-based ML models of potential energy surfaces
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simgen Public
Zero Shot Molecular Generation via Similarity Kernels
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DiastereomericResolutions Public
Model for predicting successful diastereomeric salt resolution conditions
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MACEScoring Public
Playground for testing scoring interactions using MACE descriptors-based similarity energies.
Jupyter Notebook MIT License UpdatedJul 2, 2025 -
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MolDiff-SiMGen Public
Forked from pengxingang/MolDiffMolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
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mace Public
Forked from ACEsuit/maceMACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python Other UpdatedJun 20, 2024 -
mace-mp-umap Public
UMAP analysis using a pretrained MACE model
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The-Documentation-Compendium Public
Forked from race2infinity/The-Documentation-Compendium📢 Various README templates & tips on writing high-quality documentation that people want to read.
UpdatedOct 5, 2022 -
deepchem Public
Forked from deepchem/deepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python MIT License UpdatedJul 12, 2022 -
molplotly Public archive
Forked from wjm41/molplotlyadd-on to plotly which show molecule images on mouseover!
HTML Apache License 2.0 UpdatedFeb 12, 2022 -
Uselfuls_Scripts Public
Forked from Ianiusha/Uselfuls_Scriptspython scripts useful to users of computational chemistry software
Python UpdatedJan 28, 2018