☆28Jun 11, 2025Updated last year
Alternatives and similar repositories for ChemistryAgent
Users that are interested in ChemistryAgent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆19May 26, 2026Updated 3 months ago
- ☆45May 13, 2026Updated 3 months ago
- A physics-aware multi-agent LLM framework for accelerating the material science discovery and optimization☆24Feb 4, 2025Updated last year
- [ICLR 2025]ChemAgent: Self-updating Library in Large Language Models Improves Chemical Reasoning https://arxiv.org/abs/2501.06590☆91Jul 31, 2025Updated last year
- Agentic framework for computational chemistry and materials science workflows☆149Updated this week
- 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.
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆52Apr 7, 2026Updated 4 months ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated 2 months ago
- ☆23Oct 2, 2024Updated last year
- Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts☆77Nov 13, 2024Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 7 months ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- Automated discovery of reaction Mechanisms and Kinetics☆35Jul 24, 2026Updated last month
- 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.
- An automated and interoperable manager for computational chemistry workflows.☆21Updated this week
- Junction Tree Variational AutoEncoder Implementation Attempt☆11Jun 21, 2018Updated 8 years ago
- ☆16Jul 2, 2025Updated last year
- ☆33Jun 4, 2026Updated 2 months ago
- Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooli…☆20Jun 7, 2025Updated last year
- Curated collection of AI for Science papers, organized by research domains. 收录并分类整理公众号【你好不吃虾】中分享的 AI for Science 论文。☆34Oct 28, 2025Updated 10 months ago
- ☆19Feb 27, 2026Updated 6 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated 2 years ago
- A molecular machine learning MCP server that enables LLMs to handle molecular data☆29Jun 29, 2026Updated 2 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.
- OpenFOAM based developments made by the Department of Particulate Flow Modelling at Johannes Kepler University in Linz, Austria http://ww…☆21Aug 18, 2025Updated last year
- ☆17May 3, 2019Updated 7 years ago
- Chemia: Chemical Representation and Analysis using Neural and Ensemble models☆50Jun 9, 2026Updated 2 months ago
- [NPJ Com Mat 2023 | Small 2024] Machine Learning Algorithm : outlier identifying, feature selection☆15Jun 4, 2026Updated 2 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 5 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆29Nov 7, 2025Updated 9 months ago
- ☆25Dec 17, 2025Updated 8 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆31Sep 3, 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.
- Recent application of graph neural network in drug discovery☆14Mar 19, 2020Updated 6 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Aug 21, 2026Updated last week
- This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generat…☆21Jan 21, 2022Updated 4 years ago
- ☆54Aug 7, 2026Updated 3 weeks ago
- Recursive LLMs for Retrosynthesis☆30Updated this week
- ☆10Mar 5, 2025Updated last year
- ☆17Mar 25, 2025Updated last year