PattanaikL / GeoMolLinks
☆165Updated 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☆145Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆238Updated 3 years ago
- ☆69Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆165Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆279Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- ATOM3D: tasks on molecules in three dimensions☆318Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆226Updated 8 months ago
- ☆95Updated 3 years ago
- Trained caffe models☆97Updated 2 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆172Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆115Updated 7 years ago
- ☆171Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆181Updated 2 years ago
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆162Updated 4 years ago
- ☆125Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Updated last year
- Awesome De novo drugs design papers☆90Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆217Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆191Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆127Updated 4 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 2 months ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Papers about Structure-based Drug Design (SBDD)☆139Updated 4 months ago