Data and models (with prediction scripts) used in publications related to Apollo1060 platform
☆63Jun 17, 2024Updated last year
Alternatives and similar repositories for Apollo1060
Users that are interested in Apollo1060 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Mar 28, 2022Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Dec 10, 2024Updated last year
- ☆99Dec 19, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- RLMM is a reinforcement learning env for molecular modeling (currently only protein-ligand docking).☆11Nov 14, 2022Updated 3 years ago
- ☆43Apr 21, 2022Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Apr 9, 2026Updated last week
- ☆114Apr 14, 2018Updated 8 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆57Apr 18, 2022Updated 3 years ago
- ☆51May 25, 2024Updated last year
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆83Mar 24, 2023Updated 3 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆555Dec 1, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆65Mar 11, 2023Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Token-Mol 1.0:tokenized drug design with large language model☆61Dec 9, 2025Updated 4 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- 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.
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- different AI algorithms to solve board games☆19Nov 4, 2018Updated 7 years ago
- ☆372May 24, 2025Updated 10 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆60Feb 24, 2026Updated last month
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Oct 22, 2025Updated 5 months ago
- ☆22Sep 24, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Mar 3, 2020Updated 6 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆964Jul 8, 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 2 years ago