drorlab / atom3dLinks
ATOM3D: tasks on molecules in three dimensions
☆310Updated 2 years ago
Alternatives and similar repositories for atom3d
Users that are interested in atom3d are comparing it to the libraries listed below
Sorting:
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆265Updated last year
- GEOM: Energy-annotated molecular conformations☆227Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆200Updated 4 years ago
- ☆212Updated 2 years ago
- ☆160Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆335Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- OpenMM plugin to define forces with neural networks☆199Updated 4 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 8 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 7 months ago
- Training neural network potentials☆413Updated last week
- Graph neural networks for molecular design.☆372Updated 2 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆242Updated last year
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- ☆355Updated last month
- An all-atom protein structure dataset for machine learning.☆353Updated last year
- The official implementation of the Molecule Attention Transformer.☆246Updated 5 years ago
- ☆167Updated 3 years ago
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆121Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆140Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆146Updated 4 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆282Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆428Updated 4 months ago
- G-SchNet - a generative model for 3d molecular structures☆136Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated this week