Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design
☆10Jun 18, 2023Updated 3 years ago
Alternatives and similar repositories for MolCode
Users that are interested in MolCode are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- ☆12Apr 6, 2024Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years 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.
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- ☆10Jun 24, 2023Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- ☆20Apr 16, 2024Updated 2 years ago
- ☆29Oct 7, 2024Updated last year
- Implementation of FoldMark: Safeguarding Protein Structure Generative Models with Distributional and Evolutionary Watermarking☆23Jul 30, 2026Updated last week
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆49Oct 28, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- 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.
- The official implementation of the AAAI'24 paper Cross-Gate MLP with Protein Complex Invariant Embedding is A One-Shot Antibody Designer.☆12Dec 28, 2023Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 3 years ago
- A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.☆32Dec 18, 2023Updated 2 years ago
- ☆24Jul 5, 2023Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆153Sep 1, 2025Updated 11 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 9 months ago
- ☆12Oct 9, 2024Updated last year
- Official Bioclaw Skills (bioskills) Library for Bioinformatics and Omics Workflows☆25Apr 13, 2026Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- Graph-based generative model☆26Jan 6, 2026Updated 7 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆16Mar 22, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆33Jun 2, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆11Jun 30, 2020Updated 6 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆102Jul 15, 2025Updated last year
- ☆63Oct 25, 2022Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- Official Inplementation of CVPR23 paper "Backdoor Defense via Deconfounded Representation Learning"☆25Mar 13, 2023Updated 3 years ago