Hi! I am Ruijie (Ray) Zhu

2026

Mar 22-23 - I presented a poster at NRT annual meeting in Colorado School of Mines

Jan 23 - Our PALM: Physics-Aware Leakage Minimizer received AIMEMS NRT Team Funding

2025

July 7-9 - I attended the CECAM-US-CENTRAL 2025 Conference Machine Learning Advances for Molecular and Materials Property Prediction at University of Notre Dame

July 7 - I started serving as a reviewer for Machine Learning Science and Technology journal

June 21 - Our team PolymerSphere started working on Open Polymer Challenge

June 25-27 - I attended AI4Chemistry Summit at NYU

June 23 - Our collaborative paper "Bayesian Optimization Hackathon for Chemistry and Materials" is now available on ChemArxiv [Link]

June 14 - I started working as a research assistant in Dr. Arvind Ramanathan's lab at Argonne

May 18 - I finished Life Time Chicago Spring Half in the 98th place with a finish time of 1:29:57

May 9 - Our team, Catalyze Q, has been featured on Polsky website Link

Apr 28 - Our paper "Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals" is now available on ChemRxiv Link

Apr 15-29 - I participated in AI + Science hackathon hosted by Data Science Institute at UChicago

Mar 26 - I started serving as Professional Development Chair at Society of Asian Scientists and Engineers (SASE) UChicago Chapter

Jan 6 - Our paper "A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture" is included in Communications Chemistry's 2024 Editors' Highlights Collection Link

Jan 6 - I started working as a research assistant in PME department at UChicago

Jan 3 - Our paper "Wide-ranging predictions of new stable compounds powered by recommendation engines" is now available on Science Advances Link

2024

Dec 3-6 - I visited UC Berkeley to discuss about my ongoing research project

Nov 26 - Our collaborative paper "Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry" is now available on Arxiv! [Link]

Nov 25-27 - I attended Chem AI satellite events Link

Nov 24 - I finished my first marathon in 3:34:53 during the Philadelphia Marathon weekend Certificate Link

Oct 30 - The Climate Frontiers: Energy and Climate event was hosted at UChicago Link

Oct 29-31 - I attended 2024 ALCF Hands-on HPC Workshop at Argonne Link

Oct 18 - The first session of I-Corps program at the Polsky Center started

Oct 11 - I am officially a mentor in the Global Mentor Network program at UChicago I-House Link

Oct 10-11 - I attended the AI for Multidisciplinary Exploration and Discovery (AIMED) Workshop on Heterogeneous Catalysis workshop Link

Oct 1 - Nov 12 - I attended the ALCF Intro to AI-driven Science on Supercomputers workshop Link

Sept 29 - I finished my first half marathon in 1:43:25 during 2024 HOKA Life Time Chicago Half Marathon Link

Sept 27 - I presented a poster on behalf of the Gagliardi group during PME orientation week

Sept 24-25 - I presented a poster at CD4DC all hands meeting Link

Sept 19 - Our team, CatalyzeQ, has been selected to participate in the Polsky I-Corps program Link

Sept 13 - I attended the 1st Midwest MOF conference Link

Sept 7 - I finished in the 28th place (39:29) in the Run Mag Mile Chicago 10k run Link Certificate

Sept 2 - I started as NSF-NRT AIMEMS Trainee Link

Aug 6-7 - I attended the NCHC end-to-end LLM bootcamp hosted by National Center for High-performance Computing Link

July 31 - I was accepted as NSF-NRT AIMEMS trainee Link

July 23-24 - I attended "AI For Science and Nobel Turing Challenge Initiative Conference" Link

July 17-18 - I attended the Artificial Intelligence for Materials Science (AIMS) workshop at NIST Link

July 15-17 - I attended the "Frontiers on Computational Reaction Prediction" workshop hosted by CECAM Link

July 9-13 - I attended "Summer Virtual Workshop on Machine Learning Performance and Scalability" hosted by NCA Delta Project Office [Link]

July 8-26 - I attended the SciFM Summer School organized by University of Michigan and Argonne Link

July 3 - Our team (Agent 47 Materials) won the 1st place in AI4Science hackathon Link Slides

June 28 - I attended "Crash Course in Supercomputing" hosted by LBNL Link

June 26 - Our team advanced to the final round of AI4Science hackathon Code Website

June 26 - I attended "Expanding AI and next generation simulation tools to accelerate scientific discovery" hosted by C&EN and Microsoft Link

June 25-26 - I attended "Future of Materials Discovery Workshop" hosted by University College London Link

June 14 - I completed my first paper review for Transactions on Knowledge Discovery from Data journal

June 13 - I participated in the AI4S Cup - OpenLAM Challenge - LAM Crystal Philately Link

June 11 - I joined Catalyst Design for Decarbonation Center (CD4DC) funded by DOE Link

June 10 - Our work on appeared on DOE NETL Carbon Capture News Letter June 2024 Link

June 10-14 - I (remotely) attended the AI≡Science: Strengthening the Bond Between the Sciences and Artificial Intelligence Workshop hosted by the Simons Institute Link

May 30 - I scored 98 in TOPIK II 2024 [Link]

May 27 - I wrote a blog post titled "Hackathon 101" [Link]

May 24 - I wrote a blog post titled "How we won reincarnate prize for LLM hackathon for applications in materials and chemistry 2024" [Link]

May 13-17 - I attended the "Data Sciences for Mesoscale and Macroscale Materials Models" workshop organized by Institute of Mathematics and Statistical Innovation (IMSI) at University of Chicago Link

May 10 - Our team won the "reincarnate prize" of LLM hackathon Medium Code

May 9 - We successfully completed the AI+Science hackathon Code Slides Certificate

May 8-9 - I participated in Large Language Model (LLM) hackathon for applications in chemistry and materials science Link

May 6-9 - I participated in AI+Science hackathon organized by the Data Science Institute (DSI) at University of Chicago Link

Apr 30 - Our working paper "Deep Learning for Molecular Orbitals" is now available on ChemRxiv Link

Apr 22 - May 6 - I participated in MLMR's annual materials informatics competition 2024 [Link]

April 22-26 - I attended the "Learning Collective Variables and Coarse Grained Models" workshop organized by Institute of Mathematics and Statistical Innovation (IMSI) at University of Chicago Link

April 8-12 - I attended the "Machine Learning Force Fields" workshop organized by Institute of Mathematics and Statistical Innovation (IMSI) at University of Chicago Link

Mar 25-29 - I attended the "Machine Learning in Electronic-Structure Theory" workshop organized by Institute of Mathematics and Statistical Innovation (IMSI) at University of Chicago Link

Mar 29 - Our team won the 6th in the Bayesian Optimization Hackathon! We found that Thompson sampling is 2x more efficient in finding high-performing metal-organic framework (MOF) candidates compared to random sampling. [Code] Link

Mar 27-29 - I participated in the Bayesian Optimization Hackathon for Chemistry and Materials organized by Accelerated Consortium at University of Toronto. Link [Github] Youtube Slides

Mar 11-15 - I attended the "Materials Informatics: Tutorials and Hands-On" workshop organized by Institute of Mathematics and Statistical Innovation (IMSI) at University of Chicago Link

Mar 1 - Check out my Classical Molecular and Materials Modeling term project presentation Youtube

Feb 14 - I presented a poster at PME admitted student visit weekend

Feb 14 - Our work on isoreticular design of pcu MOFs for CO2 capture is now available in Nature Communications Chemistry Link Behind the paper

Feb 9 - Our Argonne team won Editors' Choice Award for Best Use of High-Performance Data Analysis & Artificial Intelligence by HPCwire Link

Feb 9 - I made a poster for PME Lunar New Year celebration Link

Feb 7 - Our work on MOF+AI has been featured in Argonne News Link

Jan 5 - I joined the Gagliardi group at University of Chicago Link

2023

Oct 17 - I delivered a talk at the CD4DC All Hands Meeting at University of Chicago Link [Photo]

Sept 26 - I started my PhD at the Pritzker School of Molecular Engineering (PME) at University of Chicago

July 27 - I delivered a talk at the group meeting at LLNL

July 27 - I delivered a talk at the 2023 Artificial Intelligence for Materials Science (AIMS) meeting LinkPresentation

July 18 - I made a Youtube video about Yosemite Link

July 13 - I delivered a talk at the Computational Chemistry and Materials Science Summer Institute student meeting

July 4 - I made a Youtube video about San Francisco Link

June 29 - Our paper "End-to-end AI framework for interpretable prediction of molecular and crystal properties" is available on Machine Learning: Science and Technology Link

June 28 - The code for GHP-MOFassemble is available on Github Link

June 14 - Our paper "GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale" is available on Arxiv Link

June 5 - I started my internship as a Computational Chemistry and Materials Science (CCMS) Summer Institute Fellow at Lawrence Livermore National Laboratory

May 31 - I completed my Predoctoral Appointee position at Argonne National Laboratory

May 22 - The Science Olympiad varsity team I coached at Marie Murphy School finished in the 6th place in the nationals. Congrats!

April 25 - The Science Olympiad varsity team I coached at Marie Murphy School advanced to the nationals. Congrats!

April 12 - I delivered a talk at AIChE Midwest Regional Conference

April 5 - Our code for diffusion model-based metal-organic framework (MOF) generation algorithm for carbon capture is now available on GitLab Link

April 3 - I accepted PhD offer from UChicago Pritzker School of Molecular Engineering

April 3 - I started as a Predoctoral Appointee at Argonne National Laboratory

April 2 - I posted my first Youtube video on half marathon training preparation Video

Mar 12 - The Science Olympiad varsity team I coached at Marie Murphy School advanced to the states. Congrats!

Mar 2-4 - I visited Carnegie Mellon University Materials Science department

Feb 23-25 - I visited UChicago Pritzker School of Molecular Engineering Photo

Feb 23 - I submitted an abstract to the AIChE Midwest Regional Conference Abstract

Feb 21-23 - I presented a poster at the MaRDA Annual Meeting Poster

Feb 7 - I wrote a blog post about my experience participating in iQuHack 2023 Blog

Jan 27-29 - I participated in iQuHack quantum computing hackathon hosted by MIT iQuISE Website Github Blog

Jan 22 - I passed JLPT N1 Certificate

Jan 19-21 - I participated in the Solid-state Materials Chemistry and Data Science Hackathon (SSMCDST) hosted by Lehigh University Final PresentationWebsite

Jan 17 - I wrote a blog post on my experience as a Master's student in Materials Engineering at Northwestern Blog

Jan 2 - I wrote a blog post on my recent work on i-MAX phases Blog

2022

Dec 27 - Subscribe to my blog post to learn more about computational materials science [Blog]

Dec 22 - Our paper End-to-end AI Framework for Interpretable Prediction of Molecular and Crystal Properties is now available on Arxiv Paper

Dec 10 - I graduated from Northwestern University with a Master's degree in Materials Science and Engineering

Dec 4 - I took the Japanese Language Proficiency Test (JLPT) N1

Nov 27-Dec 1 - I participated in the Battery Informatics & ML Competition hosted by NIST and TRI

Nov 24 - First day of coaching practice for Science Olympiad at Marie Murphy School

Oct 8 - I finished in the 99th place in Abott Chicago 5k Certificate Result

Oct 6 - First day of mentoring students at Nichols Middle School Morning Mentor

Sept 28 - I contributed to XSEDE and NERSC proposals for awarded high-performance computing resources

Sept 28 - I presented a rapid fire research talk on QMT Journal Club meeting Slide

Aug 31 - I delivered a group presentation in the Wolverton group meeting Slide

Aug 11 - I developed code for calculating site-specific chemical similarity of materials Github link

Aug 8-12 - I attended the Machine Learning for Materials Research (MLMR) Seminar 2022 hosted by UMD Group Picture

Aug 4 - I wrote two extractor scripts for materials data visualization on clowder Slide

Aug 1-5 - I attended 2022 MaRDA Summer Hackathon at GaTech Github Photo

July 18 - I finished in the 38th place in Under Armour Chicago 10K Result

July 14 - I presented a poster at the Artificial Intelligence for Materials Science (AIMS) Meeting Poster Presentation

July 13 - I presented a poster at the C3S Symposium Poster

June 13 - I attended the Argonne Quantum Computing Tutorial

June 13 - I started my summer internship as a Research Aide Technical at Argonne National Lab

May 26-27 - I attended the Computational Representation of Materials Workshop hosted by TRI

May 15 - Our team won the 4th place in the Stanford Cleantech Challenge Slides

Feb 22 - I presented a research poster at the Materials Data Alliance (MaRDA) Meeting Page

Jan 28 - Our team won the 1st place in the ALCF AI Hackathon [Page]