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- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
papers-and-grants
Publicffsettings
Publicmissense-kinase-toolkit
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PublicExperiments with expanded ensembles to explore chemical spaceavoidome-analysis
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PublicExtensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196fah-db
Public- Python implementation of the multistate Bennett acceptance ratio (MBAR)
drug-gym
PublicReinforcement learning environments for drug discoveryevo-plr
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Publicrefit-espaloma
Publicnnp_testground
Publicrna-benchmark
Publicrna-espaloma
Publicasapdiscovery-ml-eval
Publicespfit
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