zyzisastudyreallyhardguy / LLM4SDView external linksLinks
The Open Source Code for LLM4SD (Large Language Models for Scientific Synthesis, Inference and Explanation)
☆125Dec 23, 2024Updated last year
Alternatives and similar repositories for LLM4SD
Users that are interested in LLM4SD are comparing it to the libraries listed below
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 9 months ago
- The Open Source Code For ICML 2023 Paper "Finding the Missing-half: Graph Complementary Learning for Homophily-prone and Heterophily-pron…☆15Jun 15, 2023Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 9 months ago
- ☆13Apr 15, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- ☆41Mar 26, 2025Updated 10 months ago
- ☆25Mar 11, 2022Updated 3 years ago
- Pytorch implementation of WWW'23:"Auto-HeG: Automated Graph Neural Network on Heterophilic Graphs"☆16Jul 2, 2023Updated 2 years ago
- ☆21Oct 2, 2024Updated last year
- DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers☆15Nov 8, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆19Sep 4, 2025Updated 5 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 8 months ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- ☆17Feb 2, 2026Updated last week
- ☆15Apr 14, 2023Updated 2 years ago
- The official code of EMNLP 2022, "How Far are We from Robust Long Abstractive Summarization?".☆18Sep 26, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Nov 7, 2025Updated 3 months ago
- A quantitative benchmark and analysis of molecular large language models.☆17Jun 3, 2025Updated 8 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- The open source code for ICDM2022 paper "Unifying Graph Contrastive Learning with Flexible Contextual Scopes"☆21Oct 3, 2022Updated 3 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 8 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Recursion's molecular foundation model☆66Jun 6, 2025Updated 8 months ago
- ☆41Nov 10, 2020Updated 5 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Jan 28, 2026Updated 2 weeks ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- ☆56Dec 5, 2025Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- ☆11Jun 16, 2024Updated last year
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago