PattanaikL / GeoMolLinks
☆163Updated last year
Alternatives and similar repositories for GeoMol
Users that are interested in GeoMol are comparing it to the libraries listed below
Sorting:
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆274Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- ☆69Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆219Updated 5 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- Trained caffe models☆95Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- ATOM3D: tasks on molecules in three dimensions☆314Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆125Updated 2 years ago
- ☆124Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆361Updated last year
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆158Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- ☆93Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆128Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆169Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- ☆170Updated 3 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆223Updated last year
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago