☆26Jan 17, 2024Updated 2 years ago
Alternatives and similar repositories for molGCT
Users that are interested in molGCT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆120Jul 9, 2021Updated 5 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- ☆29Jun 18, 2023Updated 3 years ago
- MCMG_V1☆78Nov 26, 2022Updated 3 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- pre-training BERT with molecular data☆51Oct 13, 2021Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- Packed Bed Generator☆14Jul 24, 2018Updated 8 years ago
- ☆177Jul 15, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆17Jun 16, 2022Updated 4 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 4 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.
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆29Jan 16, 2026Updated 7 months ago
- ☆17Mar 23, 2021Updated 5 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆13Jul 13, 2019Updated 7 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 3 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 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.
- ☆23Oct 6, 2022Updated 3 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆444Jun 28, 2022Updated 4 years ago
- ☆66Nov 28, 2023Updated 2 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago