Search Results - RepositoryStats

102

397

apache-2.0

19

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning

Created 2023-10-20

165 commits to main branch, last one 4 days ago

molecule-generation microsoft

42

284

mit

12

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

deep-learning generative-model molecule-generation graph-neural-networks

Created 2022-02-17

67 commits to main branch, last one about a year ago

posebusters maabuu

14

245

bsd-3-clause

3

Plausibility checks for generated molecule poses.

rdkit docking testing molecule-generation

Created 2023-07-13

60 commits to main branch, last one 4 days ago

CBGBench EDAPINENUT

26

241

gpl-3.0

8

Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >

benchmark drug-design generative-ai diffusion-models generative-model molecule-generation

Created 2024-06-16

106 commits to master branch, last one 15 days ago

GeoLDM MinkaiXu

44

225

mit

6

Geometric Latent Diffusion Models for 3D Molecule Generation

molecule icml-2023 drug-discovery diffusion-models molecule-generation deep-generative-model geometric-deep-learning

Created 2023-02-27

3 commits to main branch, last one about a year ago

GDSS harryjo97

22

156

unknown

1

Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)

diffusion-models graph-generation molecule-generation score-based-generative-modeling stochastic-differential-equations

Created 2022-05-02

33 commits to master branch, last one about a year ago

DrugAssist blazerye

10

120

unknown

3

DrugAssist: A Large Language Model for Molecule Optimization

ai-for-science drug-discovery instruction-tuning molecule-generation instruction-datasets large-language-models molecule-optimization

Created 2023-12-27

18 commits to main branch, last one 3 months ago

data_efficient_grammar gmh14

26

95

mit

2

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

graph-learning formal-languages grammar-learning molecule-generation graph-neural-networks efficient-deep-learning symbolic-representation

Created 2022-01-22

28 commits to main branch, last one about a year ago

posecheck cch1999

10

78

mit

1

Pose checks for 3D Structure-based Drug Design methods

docking drug-design generative-model molecule-generation

Created 2023-09-24

86 commits to main branch, last one 2 months ago

reinforced-genetic-algorithm futianfan

12

71

unknown

2

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning

Created 2022-09-29

26 commits to main branch, last one about a year ago

CategoricalNF phlippe

11

56

mit

4

Official repository for "Categorical Normalizing Flows via Continuous Transformations"

graph-generation normalizing-flows molecule-generation

Created 2020-06-17

6 commits to master branch, last one 3 years ago

MolDiff pengxingang

8

42

mit

6

MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation

ai4science diffusion-models molecule-generation

Created 2023-04-28

6 commits to master branch, last one 6 months ago

IPDiff YangLing0818

3

33

mit

5

[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models

diffusion-models 3d-molecules-models molecule-generation

Created 2024-02-19

9 commits to main branch, last one 4 months ago