my own studied materials and scripts
☆65Jan 20, 2026Updated 4 months ago
Alternatives and similar repositories for AI-Physics-DrugDiscovery
Users that are interested in AI-Physics-DrugDiscovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- ☆41May 22, 2024Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆250Sep 29, 2025Updated 8 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆77Nov 23, 2024Updated last year
- ☆24Jul 5, 2023Updated 2 years ago
- 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.
- ParetoDrug☆11Sep 3, 2024Updated last year
- A universal structure-directed lead optimization☆76Jan 30, 2026Updated 4 months ago
- 3D_Molecular_Generation☆115Nov 23, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆84Jan 8, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆15Nov 20, 2024Updated last year
- ☆21May 28, 2025Updated last year
- 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.
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆80Mar 18, 2026Updated 3 months ago
- ☆16Sep 30, 2024Updated last year
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated 11 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆44Sep 25, 2023Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Origin-1: a generative AI platform for de novo antibody design against novel epitopes☆79May 2, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆42Mar 26, 2025Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆136Apr 9, 2026Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆121Feb 29, 2024Updated 2 years ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆328Sep 14, 2025Updated 9 months ago
- ☆79Apr 7, 2026Updated 2 months ago
- Official repository for MolCRAFT series☆155Oct 27, 2025Updated 7 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- ☆12Oct 14, 2023Updated 2 years ago
- PoseX: A Molecular Docking Benchmark☆80Mar 23, 2026Updated 2 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ECloudGen: Leverage Quantum Physics to Scale Chemical Space for Structure-based Molecular Design☆19Feb 27, 2025Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆15Jun 9, 2024Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆48Jul 27, 2023Updated 2 years ago
- ☆24Mar 11, 2023Updated 3 years ago
- ☆29Sep 13, 2024Updated last year