News¶
Publications, software releases, talks, and coverage from the ChemGraph community.
Entries are listed newest first. See Papers and citations for citation text and BibTeX.
2026¶
November 4, 2026 — ALCF feature / infrastructure news¶
“New systems boost capabilities of the ALCF Inference Service” covers the expansion of the ALCF Inference Service with Tara and Minerva and features ChemGraph as an example of agentic scientific workflows using hosted language models. ALCF article
October 29, 2026 — Conference presentation¶
Murat Keçeli presented “Agentic AI and Supercomputers: From Quantum Chemistry to Autonomous Discovery” at Future Labs Live USA, featuring ChemGraph, foundation models, and high-performance computing. Conference program
October 21–22, 2026 — OSI Hackathon / ChemGraphSafe¶
The ChemGraphSafe team participated in the Open Scientific Intelligence (OSI) Hackathon and developed a research prototype for screening potentially unsafe chemistry-related requests to scientific agents. The team evaluated decision models and LLMs using SciHazard and SciSafetyBench for request triage (ALLOW, REVIEW, or BLOCK). The longer-term goal is to improve and integrate this safety layer into ChemGraph; it is not yet a production enforcement mechanism. ChemGraphSafe repository · Project website · OSI Hackathon
September 22, 2026 — Peer-reviewed publication¶
“ChemGraph-XANES: an agentic framework for XANES simulation and curation” was published in RSC Advances 16, 56195–56207. The study reports RAG-grounded parameter selection, FDMNES/Parsl execution, and reproducible spectroscopy data curation. RSC Advances article · PubMed
September 11, 2026 — Software release¶
ChemGraph v0.7.0 was released on PyPI, with persistent interactive CLI sessions, durable agent workflows, and optional integrations for XANES, molecular docking, retrieval-augmented generation, and distributed execution. Release notes · PyPI
August 9–14, 2026 — Education / outreach¶
ChemGraph was featured as “Project 2: Introduction to Molecular Design with ChemGraph” at Argonne's 2026 Intro to HPC Bootcamp, using the framework in a hands-on molecular-design project. ChemGraph bootcamp project · 2026 Intro to HPC Bootcamp
August 6, 2026 — Media coverage¶
R&D World published “Argonne's ChemGraph opens quantum chemistry to non-experts, tracks AI model performance,” covering both the ChemGraph framework and its model-evaluation/leaderboard work. R&D World article
August 5, 2026 — Leaderboard / media interview¶
Supercomputing News published “Argonne Moves ChemGraph Leaderboard to Monthly Runs as It Studies Score Variance,” discussing the public ChemGraph LLM evaluation leaderboard and responses from the ChemGraph team. Supercomputing News article · ChemGraph Leaderboard
July 20, 2026 — Media coverage¶
Lab Manager published “ChemGraph Uses AI Agents to Automate Chemistry Simulations.” Lab Manager article
July 19, 2026 — Major software release¶
ChemGraph v0.6.0 was released with expanded execution backends, HPC MCP servers, multi-agent campaign capabilities, and the new chemgraph PyPI distribution name. Release notes · PyPI
July 7, 2026 — Argonne/ALCF feature¶
ALCF published “Argonne team's ChemGraph unlocks AI for chemistry and materials science,” a feature covering the ChemGraph framework, its scientific applications, Aurora-scale workflows, ChemGraph-XANES, and the project's development. ALCF feature · Phys.org coverage
June 26, 2026 — Workshop presentation¶
“Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System” was presented at the 2nd International Workshop on Foundational Large Language Models Advances for HPC (LLM4HPC 2026), held with ISC-HPC 2026 in Hamburg. LLM4HPC 2026 program
June 2, 2026 — Major software release¶
ChemGraph v0.5.0 was released, expanding execution and HPC capabilities with workflow execution backends and broader multi-agent functionality. Release notes
May 27, 2026 — Conference presentation (poster)¶
Poster “ChemGraph: An Agentic Framework for Computational Chemistry Workflows” at the SciFM conference, University of Chicago, Chicago, IL. Conference program
May 26, 2026 — ALCF feature / infrastructure milestone¶
ALCF announces its first large-scale AI inference service for open science and features ChemGraph as a science use case, including discussion of using hosted open models for interactive scientific workflows. ALCF article
May 4, 2026 — Community paper / preprint¶
“From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry” was released on arXiv. The community paper includes a dedicated ChemGraph-IR section describing automated infrared spectroscopy, spectrum visualization, and normal-mode animations. arXiv
April 17, 2026 — Paper / preprint¶
“ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis” was released on arXiv, extending ChemGraph to automated X-ray absorption spectroscopy simulation and analysis. arXiv
April 16, 2026 — Media coverage¶
Supercomputing News published “Argonne Turns a Plain-English Prompt Into 11,182 GCMC Runs on Aurora,” covering ChemGraph's large-scale multi-agent workflow on the Aurora supercomputer. Supercomputing News article
April 9, 2026 — Paper / preprint¶
“Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System” was released on arXiv, extending the ChemGraph approach to hierarchical multi-agent orchestration and large-scale computational campaigns on Aurora. arXiv
March 30, 2026 — ALCF outreach coverage¶
ALCF published “Student training series teaches advanced AI for science applications,” highlighting the Advanced Topics in AI for Science program, including Thang Pham’s ChemGraph presentation and a hands-on LangGraph tutorial by Thang Pham and Murat Keçeli on single-agent and multi-agent scientific workflows. ALCF article
January 8, 2026 — Peer-reviewed publication¶
“ChemGraph as an agentic framework for computational chemistry workflows” was published in Communications Chemistry 9, 33. Communications Chemistry article
January 2, 2026 — Media coverage / interview¶
Chemistry World published “AI agents set to democratise computational chemistry,” discussing ChemGraph and its goal of making computational chemistry workflows accessible through natural-language interaction. Chemistry World article
2025¶
September 16, 2025 — Software release¶
The ChemGraph “LLM hackathon release” incorporated work from the ChemGraph-IR team, including IR/vibrational visualization and additional molecular-property capabilities. Release notes
September 11–12, 2025 — Hackathon¶
ChemGraph-IR was developed at the 2025 LLM Hackathon for Applications in Materials Science & Chemistry, extending ChemGraph toward vibrational and infrared-spectroscopy workflows. Hackathon website
September 4, 2025 — Software release¶
First formal ChemGraph GitHub release, “ChemGraph initial release for arxiv paper.” Release notes
July 31, 2025 — Conference presentation¶
“ChemGraph: Automating Computational Chemistry with Agentic AI” was presented by Thang Pham in the AI for Scientific Discovery in Materials Science session at the Trillion Parameter Consortium conference. Conference program
June 3, 2025 — Paper / preprint¶
“ChemGraph: An Agentic Framework for Computational Chemistry Workflows,” the first public arXiv release introducing the ChemGraph framework by Thang D. Pham, Aditya Tanikanti, and Murat Keçeli. arXiv