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ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rolloutcombo
COMmon Bayesian OptimizationChemGE
Population-based De Novo Molecule Generation, Using Grammatical EvolutionMDTS
Materials Design by Monte Carlo Tree Searchcombo3
COMBO for Python 3BLOX
BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materialsfmqa
A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)PDC
Efficient phase diagram construction based on uncertainty samplingDP-ChemTS
A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.PepGAN
FL_ChemTS
molecule design for fluorescencebVAE-IM
Implementation of "Chemical Design with GPU-based Ising Machine"rxngenerator
A generative model for molecular generation via multi-step chemical reactionsMCTS-RNA
MCTS-RNA is a computational tool for solving RNA inverse folding problem with controlling the GC-content of the RNA sequence very precisely.TSMD
Tree Search Molecular Dynamics SimulationNMR-TS
Molecule identifier from NMR spectrum using de novo molecule generatorSHIMR
Sparse High-order Interaction Model with Rejection optionSLEPA
Self-Learning Entropic Population Annealingmp-lamp
nightvision
bopp
Black-box optimization of peptides and proteinsGaussianRunPack
GaussianRunPackMolSLEPA
Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealingvamo
Variational Autoencoder for Materials Optimizationbpbi
Binding pose prediction by best arm identificationChemTS-torch
PyTorch Implementation of ChemTS as a de novo molecule designerPrefInt
Integrating Data via Preference LearningPrefIntNN
DPDI package provides a neural network-based method of integrating data via learning pairwise relations.DT-sampler
pppf
Privacy-Preserving Protocols Frameworkfmbqm
The repository is moved to https://github.com/tsudalab/fmqaRIETAN-RPA
conbqa
RPPF
Ranking of Pareto solutions based on projection free-energyALW_ChemTS
Parallelized ChemTS for the design of molecules that absorb light at long wavelengthsLove Open Source and this site? Check out how you can help us