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01/12/2023
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening
Recently, machine learning methods have been used to propose molecules w...
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01/03/2023
Protein-Ligand Complex Generator Drug Screening via Tiered Tensor Transform
Accurate determination of a small molecule candidate (ligand) binding po...
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01/08/2021
SE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials
This work presents Neural Equivariant Interatomic Potentials (NequIP), a...
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08/13/2020
A community-powered search of machine learning strategy space to find NMR property prediction models
The rise of machine learning (ML) has created an explosion in the potent...
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05/07/2019