MolecularAI / GraphINVENTLinks
Graph neural networks for molecular design.
☆379Updated 2 years ago
Alternatives and similar repositories for GraphINVENT
Users that are interested in GraphINVENT are comparing it to the libraries listed below
Sorting:
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆352Updated 6 months ago
- ATOM3D: tasks on molecules in three dimensions☆318Updated 2 years ago
- ☆410Updated 3 years ago
- Benchmarks for generative chemistry☆494Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆248Updated 3 years ago
- ☆365Updated 8 months ago
- The official implementation of the Molecule Attention Transformer.☆251Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆245Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆352Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆419Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Molecular Processing Made Easy.☆526Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆317Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 months ago
- Explainer for black box models that predict molecule properties☆346Updated 8 months ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆274Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆534Updated 11 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆285Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆145Updated last year
- Quantum deep field for molecule☆226Updated 4 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆486Updated last year
- active learning for accelerated high-throughput virtual screening☆201Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆221Updated 3 years ago
- ☆165Updated last year
- A Euclidean diffusion model for structure-based drug design.☆484Updated 7 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆193Updated 4 years ago
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆254Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆470Updated 2 weeks ago