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08/17/2023
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions
Predicting the bioactivity of a ligand is one of the hardest and most im...
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04/22/2022
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design
Generative models for structure-based molecular design hold significant ...
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12/04/2021
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale
We introduce a machine-learning (ML) framework for high-throughput bench...
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10/24/2020
