Agentic AI for Scientific Discovery

A curated, auto-updated list of papers on AI agents applied to chemistry and materials science.

Papers are ranked by topical relevance (an LLM-assigned 0–100 score), with publication date as the tiebreak so the most relevant recent work surfaces first — including preprints. Reviews & surveys are selected by citation count and recency.
Updated weekly via GitHub Actions · Sources: arXiv · Semantic Scholar · chemRxiv · OpenReview (ICLR/NeurIPS/ICML)

Relevance scoring, classification (article vs. review), on-topic filtering, and venue normalisation are handled by gpt-4o-mini: keyword pre-filtering runs first, then the LLM grades relevance, gates quality, and corrects false positives. Please open an issue if you spot a misclassified entry.

Auto-updated 2026-07-20 · Sources: arXiv · Semantic Scholar · chemRxiv · OpenReview (ICLR/NeurIPS/ICML)

Top Papers (by relevance)

Articles

Title	Date	Venue	Code
Compressing the Validation Bottleneck: An Agentic Self-Driving Lab for Scientifi…	2026-07-05	arXiv	Code
End-to-end discovery of MOFs for ambient CH₄ adsorption	2026-07-02	chemRxiv	-
Closed-Loop LLM-Guided Molecular Dynamics Screening of Thermal Transport in Co-C…	2026-06-23	chemRxiv	-
An autonomous lab for data-driven homogeneous catalysis.	2026-06-20	Nat. Commun.	-
NIMO: A Software Platform for Closed-Loop Materials Exploration with Diverse AI …	2026-06-14	arXiv	Code
Synthesis and modelling of chemically cross-linked hydrogels with a semi-self-dr…	2026-06-10	chemRxiv	-
Autonomous computational catalysis through an agentic research system	2026-06-08	chemRxiv	Code
Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent dig…	2026-06-03	arXiv	Code
Additive manufacturing enabled autonomous laboratory for materials discovery and…	2026-06-01	MRS bulletin	-
Iterative LLM-driven de novo drug design with multi-method consensus scoring: a …	2026-05-21	chemRxiv	-
End-to-end discovery of MOFs for ambient CH4 adsorption	2026-05-18	chemRxiv	-
Qumus: Realization of An Embodied AI Quantum Material Experimentalist	2026-05-18	arXiv	-
Autonomous microfluidic experimentation for exploring reaction inference and syn…	2026-05-04	Nat. Commun.	-
Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Hal…	2026-04-13	arXiv	-
ChemVLMate: a multimodal, dual-arm, seeing robotic chemist for adaptive synthesi…	2026-04-08	chemRxiv	Code
MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration	2026-04-03	arXiv	Code
SimMOF: AI agent for Automated MOF Simulations	2026-03-31	arXiv	Code
Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Auton…	2026-03-27	Advanced Energy Materi…	-
Toward self-driving laboratory 2.0 for chemistry and materials discovery.	2026-03-10	Materials Horizons	-
Catalyst-Agent: Autonomous heterogeneous catalyst screening and optimization wit…	2026-03-01	arXiv	-
Discovery Science with Autonomous ML-Driven Continuous Flow Chemistry	2026-02-22	chemRxiv	-
Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Functiona…	2025-12-15	arXiv	-
ChemCoScientist: LLM-Based Multi-Agent Assistant for Automated Solving of Chemic…	2025-11-12	2025 IEEE Internationa…	-
Autonomous multi-robot synthesis and optimization of metal halide perovskite nan…	2025-08-22	Nat. Commun.	-
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System	2025-08-14	arXiv	Code
Autonomous De Novo Lead Halide CsPbBr3 Perovskite Quantum Dots Synthesis Platfor…	2025-07-20	Small	Code
A Multiagent-Driven Robotic AI Chemist Enabling Autonomous Chemical Research On …	2025-03-08	JACS	-
Real-time experiment-theory closed-loop interaction for autonomous materials sci…	2024-10-22	Sci. Adv.	-
Autonomous, multiproperty-driven molecular discovery: From predictions to measur…	2023-12-22	Science	-
Autonomous chemical research with large language models	2023-12-01	Nature	Code
Self-driving laboratories to autonomously navigate the protein fitness landscape	2023-05-20	bioRxiv	-
AlphaFlow: autonomous discovery and optimization of multi-step chemistry using a…	2023-03-14	Nat. Commun.	-
On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learni…	2020-06-11	arXiv	-
Self-driving laboratory for accelerated discovery of thin-film materials	2019-06-12	Sci. Adv.	-
Autonomy in materials research: a case study in carbon nanotube growth	2016-10-21	—	-
Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Mat…	2026-05-18	arXiv	-
A Modular and Affordable Self-Driving Laboratory for Vision-Guided Optimization …	2026-06-30	ACS Applied Materials …	-
Latent mechanism mapping in self-driving molecular electrocatalysis	2026-06-29	chemRxiv	-
An LLM System for Autonomous Variational Quantum Circuit Design	2026-06-11	arXiv	-
PeLED Agent: an evidence-grounded agentic workflow for additive discovery in per…	2026-06-10	chemRxiv	-
Autonomous Discovery of Multi-Step Reaction Networks for Fe2O3 Reduction: Step-w…	2026-06-08	chemRxiv	-
AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations	2026-05-25	arXiv	Code
FlowPilot: A Multi-Agent AI System for Continuous Flow Chemistry Process Design	2026-05-18	chemRxiv	Code
Harnessing AtomisticSkills for Agentic Atomistic Research	2026-05-18	arXiv	Code
Autonomous Chemistry and Materials Innovation Driven by Scientific Agents	2026-05-08	JACS Au	-
Autonomous Computational Catalysis Research via Agentic Systems	2026-04-06	chemRxiv	Code
ARES OS 2.0: An Orchestration Software Suite for Autonomous Experimentation Syst…	2026-04-03	arXiv	Code
AP-Lab: An AI-Driven Autonomous Pilot-Scale Platform Bridging Materials Discover…	2026-04-01	Adv. Sci.	-
Bridging electron microscopy and materials analysis with an autonomous agentic p…	2026-04-01	Sci. Adv.	Code
Self-evolving AI agents for protein discovery and directed evolution	2026-03-28	arXiv	-
Autonomous Agents Coordinating Distributed Discovery Through Emergent Artifact E…	2026-03-15	arXiv	Code
QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark o…	2026-01-30	JCIM	Code
Agentic reinforcement learning empowers next-generation chemical language models…	2026-01-25	arXiv	Code
A Scientific Reasoning Model for Organic Synthesis Procedure Generation	2025-12-15	arXiv	Code
Accelerating Drug Discovery Through Agentic AI: A Multi-Agent Approach to Labora…	2025-07-11	arXiv	-
Collaborative AI Enhances Image Understanding in Materials Science	2025-03-17	AI for Materials	-
Smart Dope: A Self‐Driving Fluidic Lab for Accelerated Development of Doped Pero…	2023-11-12	Advanced Energy Materi…	Code
GPT-Lab: Next Generation Of Optimal Chemistry Discovery By GPT Driven Robotic La…	2023-09-15	arXiv	-
Autonomous discovery of optically active chiral inorganic perovskite nanocrystal…	2020-04-27	Nat. Commun.	-

Reviews & Surveys

Title	Year	Venue	Citations
Self-Driving Laboratories for Chemistry and Materials Science	2024	Chem. Rev.	512
Next-Generation Experimentation with Self-Driving Laboratories	2019	Trends in Chemistry	307
A review of large language models and autonomous agents in chemistry	2024	Chem. Sci.	226
Bridging data and discovery: a survey on knowledge graphs in AI for science	2026	National Science Revie…	5
Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Futur…	2025	arXiv	99
From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discov…	2025	arXiv	70