colormeblue1013's Stars
HannesStark/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
dhroth/c5t5
Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"
pavlin-policar/openTSNE
Extensible, parallel implementations of t-SNE
jrwnter/cddd
Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
Kohulan/Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator
e3nn/e3nn-jax
jax library for E3 Equivariant Neural Networks
microsoft/protein-sequence-models
sergsb/IUPAC2Struct
IUPAC2Struct
omri1348/Frame-Averaging
dan2097/opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
thunlp/KV-PLM
Source code for "A Deep-learning System Bridging Molecule Structure and Biomedical Text with Comprehension Comparable to Human Professionals"
justimyhxu/awesome-3D-generation
A curated list of awesome 3d generation papers
cnedwards/text2mol
Repository for Text2Mol: Cross-Modal Molecular Retrieval with Natural Language Queries
binghong-ml/MolEvol
Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
DeepGraphLearning/GraphLoG
Implementation of Self-supervised Graph-level Representation Learning with Local and Global Structure (ICML 2021).
snap-stanford/pretrain-gnns
Strategies for Pre-training Graph Neural Networks
formulahendry/955.WLB
955 不加班的公司名单 - 工作 955,work–life balance (工作与生活的平衡)
HobbitLong/PyContrast
PyTorch implementation of Contrastive Learning methods
vijaydwivedi75/gnn-lspe
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
Graph-COM/PEG
simpleinvariance/UniversalNetwork
SXKDZ/awesome-self-supervised-learning-for-graphs
A curated list for awesome self-supervised learning for graphs.
zlpure/awesome-graph-representation-learning
A curated list for awesome graph representation learning resources.
keiradams/ChIRo
Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
TTN-YKK/Clustering_friendly_representation_learning
moemen95/Pytorch-Project-Template
A scalable template for PyTorch projects, with examples in Image Segmentation, Object classification, GANs and Reinforcement Learning.
twoXes/awesome-structural-bioinformatics
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
illidanlab/MoCL-DK
Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge
kexinhuang12345/MolTrans
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
choderalab/perses
Experiments with expanded ensembles to explore chemical space