PattanaikL / GeoMolLinks
☆159Updated last year
Alternatives and similar repositories for GeoMol
Users that are interested in GeoMol are comparing it to the libraries listed below
Sorting:
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆262Updated last year
- Baselines models for GuacaMol benchmarks☆139Updated last year
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆309Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- ☆67Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆112Updated 5 months ago
- active learning for accelerated high-throughput virtual screening☆183Updated 11 months ago
- A single model for all your molecular design tasks☆120Updated 6 months ago
- List of Geometric GNNs for 3D atomic systems☆106Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last week
- ☆166Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆262Updated last year
- ☆88Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated last year
- Trained caffe models☆89Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆81Updated 7 months ago
- ATOM3D: tasks on molecules in three dimensions☆307Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆152Updated 2 years ago
- ☆123Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆258Updated 7 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- ☆125Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆100Updated last year