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13 search results found
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Selfies
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574
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
Atom3d
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234
ATOM3D: tasks on molecules in three dimensions
Moleculargnn_smiles
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182
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
Mol Instructions
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116
Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models.
The Photoswitch Dataset
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68
Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/s
Guthriesolv
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29
Experimental small molecule hydration free energy dataset
Molecules_dataset_collection
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26
Collection of data sets of molecules for a validation of properties inference
Quantumdeepfield_molecule
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26
Quantum deep field for molecule
Covid 19 Anti Viral Cure Using Deep Reinforcement Learning
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18
Molecule_structure_generation
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15
Coconut
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11
Qchem
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10
An exploration of the state of the art in the application of data science to quantum chemistry.
Open Forcefield Data
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9
Datasets for open forcefield parameterization and development
Clusdoc
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9
Repository associated with Clus-DoC clustering and degree of colocalization analysis
Drugmoleculartoxicityprediction
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6
Chemq
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6
ChemQ is a project to identify the properties of an organic compound
Autolearning
⭐
5
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