23 results found Sort:

BioPandas
biopandas BioPandas
121
715
bsd-3-clause
17
Working with molecular structures in pandas DataFrames
pdb mol2 molecule molecules pdb-files bioinformatics drug-discovery pandas-dataframe protein-structure molecular-structures computational-biology
Created 2015-11-21
360 commits to main branch, last one 3 months ago
HannesStark
EquiBind HannesStark
109
482
mit
8
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
geometry proteins molecules equivariance drug-discovery protein-structure graph-neural-networks
Created 2021-10-26
36 commits to main branch, last one 2 years ago
datamol-io
datamol datamol-io
51
471
apache-2.0
16
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,462 commits to main branch, last one 5 months ago
dewberryants
asciiMol dewberryants
12
365
bsd-2-clause
4
Curses based ASCII molecule viewer for terminals.
ascii chemistry molecules visualization cheminformatics
Created 2020-09-03
79 commits to master branch, last one about a year ago
jparkhill
TensorMol jparkhill
75
272
gpl-3.0
45
Tensorflow + Molecules = TensorMol
chemistry molecules simulation tensorflow force-field monte-carlo meta-dynamics neural-network machine-learning molecular-dynamics molecular-simulation
Created 2016-10-28
1,724 commits to master branch, last one 6 years ago
fzliu
radient fzliu
11
269
bsd-2-clause
3
Radient turns many data types (not just text) into vectors for similarity search, RAG, regression analysis, and more.
etl text audio graphs images milvus vectors molecules embeddings image-search multimodal-rag fraud-detection semantic-search vector-database molecular-search similarity-search unstructured-data recommender-system unstructured-data-processing retrieval-augmented-generation
Created 2024-02-16
37 commits to main branch, last one 2 months ago
kjappelbaum
awesome-chemistry-datasets kjappelbaum
28
263
cc0-1.0
10
overview of datasets for ML in chemistry
ai data awesome chemistry molecules hacktoberfest machine-learning
Created 2023-02-10
81 commits to main branch, last one 11 months ago
gcorso
torsional-diffusion gcorso
46
257
mit
5
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
geometry chemistry molecules equivariance neurips-2022 torsion-angles machine-learning conformer-generator
Created 2022-06-01
4 commits to master branch, last one about a year ago
vijaydwivedi75
gnn-lspe vijaydwivedi75
35
245
mit
4
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
gnn lspe graphs gnn-lspe attention molecules transformers message-passing graph-transformer graph-deep-learning positional-encoding transformer-networks graph-neural-networks geometric-deep-learning representation-learning graph-representation-learning
Created 2021-09-13
6 commits to main branch, last one 2 years ago
lucidrains
equiformer-pytorch lucidrains
22
245
mit
13
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
molecules equivariance transformers deep-learning protein-folding attention-mechanisms artificial-intelligence
Created 2022-10-29
171 commits to main branch, last one 5 days ago
pcko1
Deep-Drug-Coder pcko1
55
187
mit
4
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
molecules autoencoders denovo-design drug-discovery neural-network smiles-strings lstm-neural-networks
Created 2019-05-29
78 commits to master branch, last one 3 years ago
UCLCheminformatics
ScaffoldGraph UCLCheminformatics
37
167
mit
8
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
hiers rdkit murcko networkx chemistry fragments molecules scaffolds scaffold-trees cheminformatics scaffold-networks computational-chemistry
Created 2019-12-10
280 commits to main branch, last one 2 years ago
HannesStark
3DInfomax HannesStark
31
155
unknown
3
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
3d gnn graph dgl-graph molecules pytorch-geometric graph-neural-networks self-supervised-learning graph-representation-learning
Created 2021-05-17
900 commits to master branch, last one 2 years ago
senya-ashukha
simple-equivariant-gnn senya-ashukha
12
128
apache-2.0
3
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
gnn qm9 egnn homo pytorch molecules equivariance deep-learning neural-networks deep-neural-networks graph-neural-networks
Created 2022-01-13
20 commits to main branch, last one 2 years ago
chao1224
Geom3D chao1224
10
113
mit
2
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
3d drugs group biology physics crystals geometry material proteins symmetry chemistry molecules ai4science invariance equivariance 3d-structures
Created 2023-06-07
9 commits to main branch, last one about a year ago
aimat-lab
gcnn_keras aimat-lab
30
110
mit
7
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
graphs networks molecules graph-networks ragged-tensors neural-networks graph-algorithms machine-learning graph-convolution
Created 2020-07-17
3,099 commits to master branch, last one 6 months ago
samirelanduk
atomium samirelanduk
19
103
mit
6
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
biology proteins chemistry molecules structural-biology
Created 2016-05-04
1,301 commits to master branch, last one 2 years ago
virtualramblas
awesome-deep-learning-4-life-sciences virtualramblas
13
100
apache-2.0
6
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
python biotech proteins molecules deeplearning drug-discovery cheminformatics pharmaceuticals drug-repurposing
Created 2022-06-24
124 commits to main branch, last one 8 days ago
khavernathy
mcmd khavernathy
18
83
gpl-3.0
11
Monte Carlo and Molecular Dynamics Simulation Package
nvt pdb xyz atomic crystal physics chemistry gas-model molecules monte-carlo periodicity gas-dynamics polarization crystal-structure molecular-dynamics physics-simulation molecular-simulation monte-carlo-simulation monte-carlo-simulations molecular-dynamics-simulation
Created 2017-02-25
1,194 commits to master branch, last one 4 months ago
benedekrozemberczki
PDN benedekrozemberczki
11
57
gpl-3.0
2
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
gcn gnn bert gpt-3 pytorch deepwalk graph2vec molecules multiplex pathfinder transformer data-science deep-learning cheminformatics message-passing network-science node-classification graph-classification graph-neural-network neural-message-passing
Created 2021-02-05
77 commits to main branch, last one about a year ago
atomind-ai
mlip-arena atomind-ai
1
47
apache-2.0
0
Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
materials molecules machine-learning quantum-chemistry benchmark-framework interatomic-potentials
Created 2024-03-24
158 commits to main branch, last one 3 days ago
vsomnath
graphretro vsomnath
14
46
mit
3
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
geometry molecules neurips-2021 retrosynthesis machine-learning graph-neural-network
Created 2021-12-11
15 commits to main branch, last one about a year ago
wednesday-solutions
react-native-template wednesday-solutions
25
42
unknown
6
An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation co...
es6 saga atoms react redux eslint scenes apisauce molecules javascript redux-saga reduxsauce architecture react-native react-native-starter react-native-template react-native-boilerplate
Created 2019-10-03
206 commits to master branch, last one 2 months ago