[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
☆100Aug 29, 2023Updated 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction☆26Nov 10, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆438Jun 28, 2022Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967☆25Nov 12, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Dec 10, 2024Updated last year
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆79May 11, 2023Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 8 months ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Sep 20, 2020Updated 5 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆558Dec 1, 2022Updated 3 years ago
- The code is used to solve structural reliability analysis problem via the BSC_RLCB method☆16Nov 19, 2021Updated 4 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆168Jul 9, 2022Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆98Jun 21, 2022Updated 3 years ago
- Junction Tree Variational AutoEncoder Implementation Attempt☆11Jun 21, 2018Updated 7 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆52Aug 3, 2021Updated 4 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Graph Metric Learning in PyTorch☆10Apr 7, 2021Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 7 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Multi-fidelity probability machine learning☆22Apr 25, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆389Feb 25, 2026Updated 3 months ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- ☆67May 25, 2021Updated 5 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆320Nov 4, 2023Updated 2 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year