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fluorescence-assay
Public- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
openmmtools
PublicA batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.- Python implementation of the multistate Bennett acceptance ratio (MBAR)
- Reinforcement learning environments for drug discovery
fragment-fold
Publicnnp_testground
Publicrna-espaloma
Publicespfit
Publiccommand-center
Publicchiron
PublicDifferentiable Markov Chain Monte Carlo