Digital Materials Lab (Hao Li Lab)

Thank you for highlighting our work!

Officially published!! "Spin effect regulation as a design principle for M–N–C catalysts for oxygen electrocatalysis" - now published in Chemical Science pubs.rsc.org/en/content/art…

Let's keep doing great!

Last year I visited the R&D division of a listed materials company with no real expertise or compute in this area. Several months later, they claimed a “domain LLM.” It turned out to be just a DeepSeek screen recording. There are many cases like this in the industry.

AI easily pushes students and R&D staff into a “beginner’s inflation phase.” Because LLMs can sound convincing even when they are wrong, unverified outputs are often mistaken for real progress — until scrutiny makes them fall apart.

Our invited Review paper published! "Recent Development in Designing Electrocatalysts for Efficient and Selective Ammonia Oxidation Reaction" - Advanced Energy and Sustainability Research advanced.onlinelibrary.wiley.com/doi/10.1002/ae…

Our invited Perspective on Catalysis for Solid-State Hydrogen Storage, published on Chem Catalysis! @ChemCatalysis @TohokuUnivAIMR "Catalytic strategies and mechanisms for enhancing MgH2 solid-state hydrogen storage" - Chem Catalysis cell.com/chem-catalysis…

🎙️ New Interview Out Now! We sat down with Dr. Aoni Xu, discusses how computational methods and machine learning are transforming catalysis and energy materials research. 📷 Read the full interview oaepublish.com/interviews/aia… #AIAgent

🎉🎉🎉 Congratulations to distinguished Hao Li’s team at Tohoku University on publishing their latest work in AI Agent! 🔗 Check it out and cite if relevant：oaepublish.com/articles/aiage… #AI #AIAgent #Electrocatalysis #MaterialsScience #AIforScience

New in AI Agent 📢 Prof. Hao Li (Tohoku University) × Prof. Chaoyue Zhao (University of Washington) : “AI agents: opportunity, hype, and the way through” oaepublish.com/articles/aiage… #AIAgent #AIforScience #MaterialsScience

Our new catalyst design research published in Chemical Science! @TohokuUnivAIMR @ChemicalScience "Spin Effect Regulation as A Design Principle for M-N-C Catalysts for Oxygen Electrocatalysis" - now published in Chemical Science pubs.rsc.org/en/content/art…

Wow, today we have four papers published!! Our invited Perspective published! "Materials Databases: Foundations of Modern Digital Materials" - Precision Chemistry pubs.acs.org/doi/10.1021/pr…

We thank Dr. Xin Mao from Queensland for highlighting our DIVE workflow for materials design! "DIVE-to-design: how a multi-agent workflow converts figure-centric literature into an ai-native hydrogen storage discovery engine" - AI Agent oaepublish.com/articles/aiage…

Our new work published in Angew Chem! @TohokuUnivAIMR @angew_chem "Ligand‐Intercalated MOFs Enable Reaction‐Pathway Engineering in Biomass Electrooxidation via Steric and π‐Electronic Microenvironment Control - Angewandte Chemie International Edition onlinelibrary.wiley.com/doi/10.1002/an…

@ai_aiagent @TohokuUnivAIMR

Our AI agent development research published in AI Agent! StableOx-Cat agent: an AI agent for exploring stable metal oxide electrocatalysts - AI Agent oaepublish.com/articles/aiage…

@ai_aiagent @TohokuUnivAIMR

Our Commentary paper also published in AI Agent! "AI agents: opportunity, hype, and the way through" - AI Agent oaepublish.com/articles/aiage…

Our new collaborative catalysis theory work is online! Revealing Zn and Ga as effective promoters for Cu-catalyzed CO2 hydrogenation to methanol - Journal of Energy Chemistry sciencedirect.com/science/articl…