HHW-zhou / LLM4MolView external linksLinks
A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, protein research, and material science.
☆45Aug 2, 2023Updated 2 years ago
Alternatives and similar repositories for LLM4Mol
Users that are interested in LLM4Mol are comparing it to the libraries listed below
Sorting:
- Large language models as universal biomedical simulators☆20Jul 17, 2024Updated last year
- List of Molecular and Material design using Generative AI and Deep Learning☆916Jan 27, 2026Updated 2 weeks ago
- Geometry Deep Learning for Drug Discovery and Life Science☆72Apr 26, 2024Updated last year
- ☆14Apr 16, 2024Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆23Aug 5, 2025Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- protein conformational spaces meet machine learning☆50Dec 16, 2025Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Dec 22, 2024Updated last year
- ☆29May 5, 2025Updated 9 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆22Sep 8, 2025Updated 5 months ago
- ☆52May 24, 2024Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Nov 28, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Nov 7, 2025Updated 3 months ago
- ☆22Apr 20, 2025Updated 9 months ago
- ☆41Mar 26, 2025Updated 10 months ago
- ☆44Nov 20, 2025Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- ☆28Jan 11, 2026Updated last month
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ☆25Dec 6, 2025Updated 2 months ago
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 5 years ago
- ☆29Oct 29, 2023Updated 2 years ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆28Mar 20, 2025Updated 10 months ago
- ☆12Jan 25, 2026Updated 3 weeks ago
- ☆13Jul 15, 2024Updated last year
- ☆11Jan 3, 2024Updated 2 years ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆15Dec 12, 2024Updated last year
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 7 months ago
- ☆10Dec 20, 2023Updated 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
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 3 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago