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Stefan Doerr (stefdoerr)

stefdoerr

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Stefan Doerr's starred repositories

htmd

HTMD: Programming Environment for Molecular Discovery

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utilities

A collection of utiliies I developed to make my life easier

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torchani

Accurate Neural Network Potential on PyTorch

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pyGPGO

Bayesian optimization for Python

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PyEMMA

🚂 Python API for Emma's Markov Model Algorithms 🚂

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