Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooling or Not Tooling? The Impact of Tools on Language Agents for Chemistry Problem Solving")
☆20Jun 7, 2025Updated last year
Alternatives and similar repositories for ChemToolAgent
Users that are interested in ChemToolAgent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for 🌍 UI-Simulator: LLMs as Scalable, General-Purpose Simulators For Evolving Digital Agent Training☆21Oct 17, 2025Updated 11 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text☆39Oct 22, 2025Updated 11 months ago
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆21Jan 2, 2026Updated 9 months ago
- ☆28Jul 3, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆30Sep 13, 2024Updated 2 years ago
- Predicting molecular structure from multimodal spectroscopic data☆31Sep 28, 2026Updated 2 weeks ago
- Predictive Chemistry Augmented with Text Retrieval☆27Feb 20, 2024Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 5 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Generative Pre-Training from Molecules☆22Apr 22, 2023Updated 3 years ago
- Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"☆25Aug 4, 2023Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆31Oct 18, 2024Updated last year
- 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.
- Calculate the RMSD between two antibody structure (including nanobody and antibody).☆11May 19, 2023Updated 3 years ago
- ☆25Sep 3, 2026Updated last month
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- a multi-property optimization method.☆34Dec 10, 2024Updated last year
- A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..☆74Jun 9, 2025Updated last year
- [CVPR 2026] Reading or Reasoning? Format Decoupled Reinforcement Learning for Document OCR☆19Mar 23, 2026Updated 6 months ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆30Jan 9, 2026Updated 9 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆15Sep 14, 2021Updated 5 years ago
- 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.
- ☆67Jun 14, 2025Updated last year
- ☆10Jul 30, 2024Updated 2 years ago
- [AAAI'25 Oral] "RFL: Simplifying Chemical Structure Recognition with Ring-Free Language".☆21Jun 14, 2025Updated last year
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 4 years ago
- ☆24May 14, 2025Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆39Oct 2, 2023Updated 3 years ago
- Framework for scientific llm-based multi-agent systems☆41Updated this week
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- Repo that groups utility functions for e.g. plotting of Conformal prediction metrics☆17Feb 2, 2024Updated 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.
- ubuntu上配置v2ray客户端☆10Dec 12, 2023Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated 2 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- ☆29Sep 15, 2026Updated 3 weeks ago
- [ACL 2025 Oral] The official repository of our paper: CADReview: Automatically Reviewing CAD Programs with Error Detection and Correction☆23Aug 8, 2025Updated last year