Heterogeneous Molecular Graph Neural Network
☆28Sep 29, 2020Updated 5 years ago
Alternatives and similar repositories for HMGNN
Users that are interested in HMGNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆73Nov 15, 2023Updated 2 years ago
- Implementation of Directional Graph Networks in PyTorch and DGL☆117Apr 4, 2021Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Minimal implementation of graph attention student model architecture☆12Apr 15, 2026Updated 2 months ago
- Graph Homomorphism Convolution (ICML'20)☆12Jul 6, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Conformational sampling for highly flexible proteins☆15Jan 31, 2025Updated last year
- ☆25Mar 9, 2026Updated 3 months ago
- Graph transport network (GTN), as proposed in "Scalable Optimal Transport in High Dimensions for Graph Distances, Embedding Alignment, an…☆15Apr 26, 2023Updated 3 years ago
- DP-GNN design that ensures both model weights and inference procedure differentially private (NeurIPS 2023)☆11Oct 14, 2023Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆59Jun 29, 2023Updated 2 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆81Dec 7, 2021Updated 4 years ago
- Graph-based machine learning for chemical property prediction☆34Feb 13, 2025Updated last year
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆356Oct 3, 2023Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆24Mar 3, 2023Updated 3 years ago
- Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967☆25Nov 12, 2024Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- ☆21Aug 16, 2019Updated 6 years ago
- ☆18Apr 3, 2016Updated 10 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- A tool for filling C/C++ or Fortran data structures from Lua input tables☆15Apr 7, 2026Updated 2 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 10 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Neural Recommender System from "Geometric Matrix Completion with Recurrent Multi-Graph Neural Networks"☆17Mar 20, 2019Updated 7 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Quantum deep field for molecule☆226Feb 20, 2021Updated 5 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.
- Equivariant Mesh Attention Networks☆20Aug 30, 2022Updated 3 years ago
- Transport solver for coupling with turbulence☆17Jul 26, 2023Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- [GRL+ @ ICML 2020] PyTorch implementation for "Deep Graph Contrastive Representation Learning" (https://arxiv.org/abs/2006.04131v2)☆356Apr 25, 2024Updated 2 years ago
- ☆11Dec 27, 2021Updated 4 years ago
- ☆16Mar 2, 2022Updated 4 years ago
- ☆12Aug 6, 2024Updated last year