learningmatter-mit / geomLinks
GEOM: Energy-annotated molecular conformations
☆232Updated 3 years ago
Alternatives and similar repositories for geom
Users that are interested in geom are comparing it to the libraries listed below
Sorting:
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆271Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆355Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆291Updated last year
- ☆163Updated last year
- Awesome papers related to generative molecular modeling and design.☆336Updated 2 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆348Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆125Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 3 years ago
- List of Geometric GNNs for 3D atomic systems☆116Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆216Updated 4 months ago
- ☆220Updated last year
- ☆273Updated 6 months ago
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- ☆170Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆198Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆94Updated 8 months ago
- Trained caffe models☆94Updated 2 years ago
- ☆161Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆297Updated last year
- Baselines models for GuacaMol benchmarks☆143Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated 2 weeks ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆162Updated last month