Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
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PRnet is a flexible and scalable perturbation-conditioned generative model predicting transcriptional responses to unseen complex perturbations at bulk and single-cell levels.
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Interpretable drug response prediction with graph neural networks over drugs, cell lines, and genes.