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cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

crnntl

Implementation of the Paper "CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling in organic drug and material discovery" by Yaqin Li, Yongjin Xu, Yi Yu.

delicate

Compression method for chemical transfomers

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

molbert

molpal

active learning for accelerated high-throughput virtual screening

reinventcommunity