gmh14 / data_efficient_grammar
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
☆93Updated last year
Related projects ⓘ
Alternatives and complementary repositories for data_efficient_grammar
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆68Updated 3 months ago
- ☆181Updated 5 months ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆120Updated last year
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆91Updated last month
- ☆154Updated 7 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆255Updated 8 months ago
- ☆33Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Baselines models for GuacaMol benchmarks☆135Updated 8 months ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆72Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆154Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆53Updated last week
- ☆21Updated 7 months ago
- ☆83Updated last year
- ☆123Updated last year
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆89Updated last month
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆50Updated 5 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆38Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- generative model for drug discovery☆58Updated 11 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆67Updated last year
- ☆161Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆160Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆52Updated last year
- List of Geometric GNNs for 3D atomic systems☆93Updated 8 months ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆64Updated 5 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆25Updated 7 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆34Updated 3 months ago