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1. deepchem deepchem Public

   Forked from deepchem/deepchem

   Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

   Python

2. Projects Projects Public

   Quick references for the projects I've worked on

   Python

3. ThermalTransportSodiumSuperxoide ThermalTransportSodiumSuperxoide Public

   Thermal Transport in hybrid RIGID body systems

   C++

4. neural-fingerprint neural-fingerprint Public

   Forked from HIPS/neural-fingerprint

   Convolutional nets which can take molecular graphs of arbitrary size as input.

   TeX

5. neuraldecipher neuraldecipher Public

   Forked from bayer-science-for-a-better-life/neuraldecipher

   Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert

   Python