Activity-Cliff Awareness Enables Robust Graph Learning for Molecular Property Prediction
☆48Nov 30, 2025Updated 4 months ago
Alternatives and similar repositories for ACANet
Users that are interested in ACANet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Oct 14, 2023Updated 2 years ago
- ☆39Jun 24, 2024Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆42Jun 3, 2025Updated 10 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 11 months 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.
- ☆17Jul 30, 2024Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- ☆21Dec 22, 2024Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆48Jan 28, 2026Updated 2 months ago
- Resources for Generalisable Protein Complex Prediction☆19Oct 16, 2024Updated last year
- ☆50Jan 15, 2026Updated 3 months ago
- ☆11Sep 7, 2023Updated 2 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.
- ☆28Jan 7, 2025Updated last year
- Chemist AI Agent for Rational Inverse Design of Materials☆43Mar 10, 2025Updated last year
- ☆55Feb 3, 2022Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆34May 23, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆80Updated this week
- Contextual AI models for single-cell protein biology☆101Feb 14, 2025Updated last year
- ☆14Feb 20, 2025Updated last year
- 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.
- ☆13Jul 24, 2023Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ☆52Mar 24, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆73Mar 23, 2026Updated 3 weeks ago
- Research repository for diffusion based structure based drug design☆29Mar 12, 2025Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 9 months ago
- ☆21Nov 6, 2023Updated 2 years ago
- code to run EPInformer for gene expression prediction and gene-enhancer link prediction☆52Jan 19, 2026Updated 3 months ago
- [Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design☆96Nov 30, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- NMT based SMILES to IUPAC Translator☆18Jul 16, 2025Updated 9 months ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆21Jul 23, 2025Updated 8 months ago
- VCR-Graphormer: A Mini-batch Graph Transformer via Virtual Connections, ICLR 2024☆14May 9, 2024Updated last year
- ☆150Jul 31, 2025Updated 8 months ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago