An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery
☆44Oct 26, 2025Updated 9 months ago
Alternatives and similar repositories for AI_in_Drug_Discovery_Progress
Users that are interested in AI_in_Drug_Discovery_Progress are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Research repo for AI aided drug discovery, de novo drug development and related topics☆38Jan 4, 2022Updated 4 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- [ICLR 2023] Link Prediction with Non-Contrastive Learning☆25Jan 13, 2023Updated 3 years ago
- A Bio2BEL package for DrugBank (https://www.drugbank.ca)☆10Dec 14, 2020Updated 5 years ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Aug 2, 2023Updated 2 years ago
- AI Agents on 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.
- ☆26Dec 4, 2019Updated 6 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆148Mar 14, 2023Updated 3 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- Unofficially Implements https://arxiv.org/abs/2112.05682 to get Linear Memory Cost on Attention for PyTorch☆12Jan 16, 2022Updated 4 years ago
- Taxonomy of Benchmarks in Graph Representation Learning☆21Dec 1, 2022Updated 3 years ago
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆211Sep 7, 2023Updated 2 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Jun 6, 2024Updated 2 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 7 years ago
- ☆102Apr 28, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- [ICLR 2023] "Graph Domain Adaptation via Theory-Grounded Spectral Regularization" by Yuning You, Tianlong Chen, Zhangyang Wang, Yang Shen☆25Feb 27, 2023Updated 3 years ago
- Template for projects in PyTorch powered with PyTorch Lightning, Telegrad and MLflow. Get updates on mobile and streamline PyTorch code f…☆10May 1, 2023Updated 3 years ago
- ☆339Mar 24, 2024Updated 2 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆370Dec 8, 2021Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆14Oct 6, 2025Updated 9 months ago
- ☆19Jul 10, 2023Updated 3 years ago
- Predicting T Cell Receptor Specificity with Deep Learning☆10Jul 17, 2019Updated 7 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆499Oct 27, 2024Updated last year
- test☆14Nov 13, 2020Updated 5 years ago
- ☆29Dec 19, 2022Updated 3 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆154Jul 19, 2024Updated 2 years ago
- Graphical User Interface to control a potentiostat☆15Mar 27, 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.
- Energy-based Graph Convolutional Networks for Scoring Protein Docking Models☆11Aug 31, 2021Updated 4 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆27Oct 22, 2020Updated 5 years ago
- Awesome AI-aided Drug Discovery☆41Jun 6, 2024Updated 2 years ago
- SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction☆20Jan 8, 2020Updated 6 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- Various Ideas for Protein Masked LM with ESMFold/ESM-2☆15Aug 17, 2023Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago