Efficient Learning of Message Passing Neural Networks for Molecular Property Production
☆18Feb 23, 2020Updated 6 years ago
Alternatives and similar repositories for mol_mpnn
Users that are interested in mol_mpnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Modified Pytorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y☆10Dec 22, 2020Updated 5 years ago
- ☆12Feb 28, 2024Updated 2 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆18Nov 9, 2023Updated 2 years ago
- ☆20Dec 22, 2024Updated last year
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 4 months ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆239Jul 25, 2017Updated 8 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆42Aug 24, 2020Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- ☆18Apr 11, 2023Updated 2 years ago
- ☆19May 15, 2025Updated 10 months ago
- ☆192Mar 21, 2023Updated 3 years ago
- Demonstrates background image carousel for Medium article.☆10Oct 1, 2018Updated 7 years ago
- Junctional Tree Variational Auto-encoder☆27Feb 14, 2020Updated 6 years ago
- 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.
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago
- ☆72Feb 24, 2026Updated last month
- ☆13Nov 28, 2021Updated 4 years ago
- ☆18Sep 29, 2021Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆83Mar 24, 2023Updated 3 years ago
- Primary Recommender System: online[matching|ranking...](Flask|Vue) - nearline[model serving|real-time service](Flink|tensorflow serving|r…☆14Mar 27, 2022Updated 4 years ago
- Repository for 'Interpretable embeddings from molecular simulations using gaussian mixture variational autoencoders'☆20Jan 6, 2020Updated 6 years ago
- Creating a calculator using Flex and Bison☆12Feb 27, 2019Updated 7 years ago
- 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.
- semi-supervised learning for molecular property prediction☆52Aug 17, 2021Updated 4 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- Flexible, efficient, and context-aware generation from large unstructured knowledge sources.☆17May 7, 2024Updated last year
- 技術書のサポートページです☆10Aug 21, 2020Updated 5 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- pytorch implementation affinity loss☆11Feb 21, 2019Updated 7 years ago
- [KDD 2025] MM-Path: Multi-modal, Multi-granularity Path Representation Learning.☆16Jan 9, 2025Updated last year
- ☆78Sep 17, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- [Paper][AAAI2023] Analogical Inference Enhanced Knowledge Graph Embedding☆13Jan 19, 2023Updated 3 years ago
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆15Nov 16, 2023Updated 2 years ago
- The source code and dataset of paper "Time-sensitive Retrieval-Augmented Generation for Question Answering"☆15Jan 3, 2025Updated last year
- ☆11May 6, 2024Updated last year
- ☆40Jul 17, 2024Updated last year
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 5 years ago
- ☆10Feb 20, 2017Updated 9 years ago