research
∙
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...
share
research
∙
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 ...
research
∙
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...
research
∙
10/24/2020