chao1224 / Geom3DLinks
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
☆128Updated last year
Alternatives and similar repositories for Geom3D
Users that are interested in Geom3D are comparing it to the libraries listed below
Sorting:
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆75Updated last year
- ☆59Updated 11 months ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- Official repository for MolCRAFT series☆131Updated 2 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- Triplet Graph Transformer☆48Updated last month
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆58Updated last year
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated last year
- ☆60Updated 3 years ago
- ☆162Updated 2 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆49Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆170Updated 2 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆94Updated 5 months ago
- ☆64Updated 4 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆219Updated 5 months ago
- A GFlowNet with a chemical synthesis action space.☆99Updated 9 months ago
- Trained caffe models☆95Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- generative model for drug discovery☆64Updated 3 weeks ago
- ☆163Updated last year