Joint Modeling Predicts New Drugs in Nature: AI Maps a Billion‑Molecule Chemical Frontier

The article presents a joint molecular model that combines property prediction with molecule reconstruction, introduces a "strangeness" metric to detect distribution shift, validates it on 33 datasets, applies it to a 140k virtual screen, and experimentally discovers seven highly novel kinase inhibitors.

AI drug discoverydistribution shiftjoint molecular model

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Joint Modeling Predicts New Drugs in Nature: AI Maps a Billion‑Molecule Chemical Frontier

DataFunSummit

Dec 19, 2021 · Artificial Intelligence

Personalized Federated Learning and AI for Accelerating Drug Discovery

The talk by Huawei senior engineer Xu Chi explores the challenges of drug screening, recent AI-driven advances in pharmaceutical research, and how personalized federated learning on Huawei Cloud accelerates drug discovery, including case studies, platform architecture, and large-scale virtual screening services.

AIFederated Learningbiomedical AI

0 likes · 10 min read

Personalized Federated Learning and AI for Accelerating Drug Discovery