☆65Mar 11, 2023Updated 3 years ago
Alternatives and similar repositories for Lib-INVENT
Users that are interested in Lib-INVENT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Mar 11, 2023Updated 3 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- ☆372May 24, 2025Updated 10 months ago
- ☆176Apr 22, 2022Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Mar 19, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 11 months ago
- ☆43Apr 21, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆33Updated this week
- ☆17Jan 10, 2024Updated 2 years ago
- ☆57Mar 14, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 4 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆89Sep 2, 2025Updated 7 months ago
- ☆97Dec 19, 2022Updated 3 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- ☆18Jan 26, 2024Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆177Feb 19, 2026Updated last month
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- CReM: chemically reasonable mutations framework☆265Mar 17, 2026Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆279Jan 25, 2026Updated 2 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 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.
- ☆37Jan 8, 2021Updated 5 years ago
- JAEGER is a deep generative approach for small-molecule design☆30Dec 21, 2021Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- ☆28Mar 16, 2023Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago