gmh14 / data_efficient_grammarLinks
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
☆97Updated 2 years ago
Alternatives and similar repositories for data_efficient_grammar
Users that are interested in data_efficient_grammar are comparing it to the libraries listed below
Sorting:
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆79Updated last year
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 3 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated 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…☆169Updated 2 years ago
- ☆124Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆105Updated last year
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆107Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆34Updated 9 months ago
- ☆163Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 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
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- ☆170Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆157Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- ☆224Updated last year
- E(3) Steerable Graph Neural Network☆124Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆274Updated last year
- Graphium: Scaling molecular GNNs to infinity.☆236Updated 6 months ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 11 months ago
- generative model for drug discovery☆64Updated 3 weeks ago
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…☆76Updated 4 years ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆71Updated last year