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02/21/2023
CHA2: CHemistry Aware Convex Hull Autoencoder Towards Inverse Molecular Design
Optimizing molecular design and discovering novel chemical structures to...
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02/21/2023
Machine learning for the prediction of safe and biologically active organophosphorus molecules
Drug discovery is a complex process with a large molecular space to be c...
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04/05/2022
Generative Enriched Sequential Learning (ESL) Approach for Molecular Design via Augmented Domain Knowledge
Deploying generative machine learning techniques to generate novel chemi...
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12/28/2020