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ab-predictor

test

acp4

AutoCorrelation of Pharmacophore Features

alw_chemts

Parallelized ChemTS for the design of molecules that absorb light at long wavelengths

blox

BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials

bopp

Black-box optimization of peptides and proteins

bpbi

Binding pose prediction by best arm identification

brxngenerator

A binary-version of rxngenerator

bvae-im

Implementation of "Chemical Design with GPU-based Ising Machine"

chemge

Population-based De Novo Molecule Generation, Using Grammatical Evolution

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

chemts-torch

PyTorch Implementation of ChemTS as a de novo molecule designer

combo

COMmon Bayesian Optimization

combo3

COMBO for Python 3

conbqa

document_combo

dopbo

Drainable One-Pot Bayesian Optimization

dp-chemts

A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.

dt-sampler

fast-stein-correction

fl_chemts

molecule design for fluorescence

fmbqm

The repository is moved to https://github.com/tsudalab/fmqa

fmqa

A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)

gaussianrunpack

GaussianRunPack

mcts-rna

MCTS-RNA is a computational tool for solving RNA inverse folding problem with controlling the GC-content of the RNA sequence very precisely.

mdts

Materials Design by Monte Carlo Tree Search

molslepa

Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealing

mp-lamp

nightvision

nmr-ts

Molecule identifier from NMR spectrum using de novo molecule generator

pdc

Efficient phase diagram construction based on uncertainty sampling