[Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design with Reinforcement Learning"
☆14Apr 18, 2026Updated this week
Alternatives and similar repositories for SeFMol
Users that are interested in SeFMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [BIB 2022] The official repository of our paper "Molormer: A Lightweight Self-Attention-Based Method Focused on Spatial Structure of Mole…☆12Oct 6, 2024Updated last year
- ☆15Apr 30, 2025Updated 11 months ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆37Sep 6, 2024Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 9, 2026Updated last week
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆192Mar 22, 2026Updated 3 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- PDD: Awesome Phenotypic Drug Discovery☆41Oct 17, 2025Updated 6 months ago
- ☆10Apr 1, 2024Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 6 months ago
- ☆46Jul 13, 2025Updated 9 months ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- ☆16Dec 24, 2016Updated 9 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated 2 years ago
- ☆14Feb 20, 2025Updated last year
- 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.
- ☆59Feb 17, 2026Updated 2 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 10 months ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆36Jan 18, 2026Updated 3 months ago
- ☆69Nov 7, 2025Updated 5 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆35Mar 19, 2025Updated last year
- Structure-based fragment identification in latent space☆30Mar 4, 2026Updated last month
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 2 months ago
- 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.
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- ☆23Jan 17, 2026Updated 3 months ago
- Code for ApoDock☆21Apr 7, 2025Updated last year
- ☆13Nov 1, 2023Updated 2 years ago
- Computer-aided synthesis planning☆49Mar 30, 2026Updated 3 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 7 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆33Jan 26, 2026Updated 2 months ago
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆31Jul 24, 2025Updated 8 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 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.
- A new retrieval-based framework for controllable molecule generation.☆51Apr 22, 2023Updated 2 years ago
- ☆23Jul 15, 2024Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28Feb 25, 2026Updated last month
- LillyMol Public Code☆16Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 10 months ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Feb 27, 2025Updated last year