HyperPCM: Robust task-conditioned modeling of drug-target interactions
☆38Oct 1, 2024Updated last year
Alternatives and similar repositories for hyper-dti
Users that are interested in hyper-dti are comparing it to the libraries listed below
Sorting:
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- ☆21Jan 6, 2026Updated last month
- ☆12May 21, 2024Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Nov 14, 2024Updated last year
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆22May 17, 2024Updated last year
- ☆17Feb 13, 2023Updated 3 years ago
- dMaSIF implementation for google colab☆36Mar 24, 2023Updated 2 years 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
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Augmented Memory and Beam Enumeration implementation☆26Jun 9, 2024Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- ☆45Nov 20, 2025Updated 3 months ago
- ☆10Jun 24, 2023Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated last year
- ☆12Jul 11, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆13Apr 15, 2024Updated last year
- Experiments and content for the "Accelerating hyperbolic t-SNE" paper.☆15Aug 29, 2024Updated last year
- ☆11Aug 13, 2025Updated 6 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- a deep learning based drug target interaction prediction model☆11Nov 5, 2022Updated 3 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 3 weeks ago
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆109Feb 26, 2026Updated last week
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- ☆29Jan 16, 2026Updated last month
- ☆12Oct 9, 2024Updated last year
- ☆55May 9, 2025Updated 9 months ago
- ☆15Jul 14, 2025Updated 7 months ago
- ☆12Jul 24, 2025Updated 7 months ago
- Medea: An omics AI agent for therapeutic discovery☆46Jan 21, 2026Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- ☆29Jul 28, 2023Updated 2 years ago
- Parameter-efficient embeddings for proteins, pretrained using a contrastive loss.☆30Jul 20, 2025Updated 7 months ago
- ☆26Oct 31, 2022Updated 3 years ago