Tsuda Laboratory (@tsudalab)
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tsudalab

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Top repositories

1

ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout
Python
153
star
2

combo

COMmon Bayesian Optimization
Python
147
star
3

ChemGE

Population-based De Novo Molecule Generation, Using Grammatical Evolution
Python
39
star
4

MDTS

Materials Design by Monte Carlo Tree Search
Python
33
star
5

combo3

COMBO for Python 3
Python
31
star
6

BLOX

BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials
Python
23
star
7

fmqa

A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)
Python
22
star
8

PDC

Efficient phase diagram construction based on uncertainty sampling
Jupyter Notebook
14
star
9

DP-ChemTS

A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.
Python
14
star
10

PepGAN

Python
12
star
11

FL_ChemTS

molecule design for fluorescence
Python
11
star
12

bVAE-IM

Implementation of "Chemical Design with GPU-based Ising Machine"
Python
11
star
13

rxngenerator

A generative model for molecular generation via multi-step chemical reactions
Python
11
star
14

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.
Python
10
star
15

TSMD

Tree Search Molecular Dynamics Simulation
Jupyter Notebook
10
star
16

NMR-TS

Molecule identifier from NMR spectrum using de novo molecule generator
Python
10
star
17

SHIMR

Sparse High-order Interaction Model with Rejection option
C
8
star
18

SLEPA

Self-Learning Entropic Population Annealing
Python
8
star
19

mp-lamp

C++
7
star
20

nightvision

Python
7
star
21

bopp

Black-box optimization of peptides and proteins
Python
6
star
22

GaussianRunPack

GaussianRunPack
Python
5
star
23

MolSLEPA

Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealing
Python
5
star
24

vamo

Variational Autoencoder for Materials Optimization
Jupyter Notebook
5
star
25

bpbi

Binding pose prediction by best arm identification
Python
4
star
26

ChemTS-torch

PyTorch Implementation of ChemTS as a de novo molecule designer
Python
4
star
27

PrefInt

Integrating Data via Preference Learning
Python
4
star
28

Polymer-degradability-ranking

Revealing Factors Influencing Polymer Degradation with Rank-based Machine Learning
Python
4
star
29

PrefIntNN

DPDI package provides a neural network-based method of integrating data via learning pairwise relations.
Jupyter Notebook
4
star
30

DT-sampler

Python
3
star
31

pppf

Privacy-Preserving Protocols Framework
C++
3
star
32

fmbqm

The repository is moved to https://github.com/tsudalab/fmqa
Python
2
star
33

RIETAN-RPA

Python
2
star
34

conbqa

Python
2
star
35

RPPF

Ranking of Pareto solutions based on projection free-energy
Python
1
star
36

ALW_ChemTS

Parallelized ChemTS for the design of molecules that absorb light at long wavelengths
Python
1
star