llm agent for drug discovery
☆45Feb 24, 2026Updated 6 months ago
Alternatives and similar repositories for AgentD
Users that are interested in AgentD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Jan 23, 2026Updated 7 months ago
- ☆26Jul 14, 2024Updated 2 years ago
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆20Dec 26, 2023Updated 2 years ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆16Mar 22, 2026Updated 5 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Virtual Medicinal Chemist, SAR reasoning☆37Jun 9, 2026Updated 3 months ago
- ☆20May 25, 2026Updated 3 months ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆30Jul 20, 2026Updated 2 months ago
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 10 months ago
- ☆20Oct 26, 2024Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆21Feb 23, 2024Updated 2 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆34Aug 2, 2026Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆255Mar 22, 2026Updated 5 months ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆50Nov 20, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- A unified tree search framework for molecular generation.☆23Sep 4, 2026Updated 2 weeks ago
- EvolveX, a de novo antibody computational design pipeline.☆24Sep 18, 2025Updated last year
- ☆49Jun 4, 2026Updated 3 months ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆14Oct 6, 2025Updated 11 months ago
- MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization☆33Aug 7, 2026Updated last month
- ☆21Dec 5, 2024Updated last year
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- few-shot compound activity regression☆12Aug 19, 2024Updated 2 years 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.
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆19Updated this week
- A molecular machine learning MCP server that enables LLMs to handle molecular data☆32Jun 29, 2026Updated 2 months ago
- Official implementation of From Supervision to Exploration: What Does Protein Language Model Learn During Reinforcement Learning?☆15Jun 19, 2026Updated 3 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- ☆89Jan 11, 2025Updated last year
- ☆15Aug 8, 2025Updated last year
- ☆14Jun 23, 2025Updated last year
- Official Implementation of IgGM☆228May 28, 2026Updated 3 months ago
- 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.
- 这里提供了一个yaml可以通过conda来快速无痛一键安装ESMfold,算是已经踩过所有通过官方安装遇到的暗坑了。☆20Jan 31, 2024Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆45Jul 17, 2025Updated last year
- ☆17Jan 5, 2024Updated 2 years ago
- ☆23Jul 6, 2026Updated 2 months ago
- [ACL 2026] A collection of AWESOME things about LLM-Centric-Molecular-Discovery☆27Sep 7, 2026Updated last week