Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.org/10.1186/s13321-024-00863-8)
☆30Jun 25, 2024Updated last year
Alternatives and similar repositories for llamol
Users that are interested in llamol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Apr 30, 2025Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆29Oct 29, 2023Updated 2 years ago
- ☆41Apr 10, 2025Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- ☆28Mar 15, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆43Sep 25, 2023Updated 2 years ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- ☆12Jul 5, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 10 months ago
- ☆41Mar 26, 2025Updated 11 months ago
- ☆17Dec 5, 2024Updated last year
- A fragment-based molecular assembly toolkit☆43Mar 18, 2026Updated last week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago
- ☆51Mar 24, 2025Updated last year
- ☆27Dec 25, 2025Updated 2 months ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated last month
- Synthetic Accessibility via Fragment Assembly Generation☆22Mar 16, 2026Updated last week
- ☆20Updated this week
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- ☆23Jan 17, 2026Updated 2 months ago
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆74Feb 24, 2025Updated last year
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 8 months ago
- ☆28Mar 16, 2023Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- ☆14May 13, 2024Updated last year
- Pocket dynamics analysis tool☆18May 8, 2025Updated 10 months ago
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆20Aug 20, 2025Updated 7 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 6 months ago
- ☆45Nov 20, 2025Updated 4 months ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Computer-aided synthesis planning☆47Updated this week
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆62Feb 25, 2025Updated last year
- ☆20Jul 14, 2024Updated last year
- ☆17Jan 10, 2024Updated 2 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year