learningmatter-mit / geom
GEOM: Energy-annotated molecular conformations
☆222Updated 3 years ago
Alternatives and similar repositories for geom
Users that are interested in geom are comparing it to the libraries listed below
Sorting:
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆259Updated last year
- 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
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆261Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆302Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆111Updated 5 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆189Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- ☆166Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆332Updated last year
- ☆158Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 3 months ago
- List of Geometric GNNs for 3D atomic systems☆105Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆189Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆202Updated 8 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆117Updated last year
- ☆150Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆279Updated last year
- Trained caffe models☆89Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆358Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆136Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆63Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆150Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- ☆244Updated last month
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated last year
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆278Updated 2 years ago