2026
PeopleNovember 2026: Elliot Nick Brajkovich and Juliusz Wieckowski, first-year graduate students in Chemistry, joined our group! Welcome Elliot and Juliusz!
TalksNovember 2026: Prof. Shukla will deliver the CoMSEF Impact Award plenary lecture at the 2026 AIChE Annual Meeting in Minneapolis (November 8–12).
In the newsOctober 2026: Our ESMDynamic work was featured by the University of Illinois News Bureau in “AI model offers a faster way to explore how proteins move, study finds,” highlighting how AI mapped the moving parts of more than 18,000 human proteins in under two days. Congratulations to Dr. Diego Kleiman for leading this effort!
PapersOctober 2026: Our paper “ESMDynamic: Fast and Accurate Prediction of Protein Dynamic Contact Maps from Single Sequences” by Diego E. Kleiman, Jiangyan Feng, Zhengyuan Xue and Diwakar Shukla was published in Nature Communications. Read the paper here. Code is available on our GitHub.
PeopleOctober 2026: We are hiring two Postdoctoral Research Associates in AI and molecular simulations. See our homepage for details on how to apply.
PeopleOctober 2026: Congratulations to Dr. Song Yin, recent PhD from our group, on starting a new position at Gilead Sciences!
TalksOctober 2026: Prof. Shukla presented “Accelerating Molecular Dynamics Simulations in the Era of Artificial Intelligence” in the LSU Cain Department of Chemical Engineering Seminar Series.
TalksOctober 2026: Prof. Shukla presented “Integrating Physical Chemistry and Artificial Intelligence for Design of Biophysical Systems” in the Vanderbilt University Department of Chemistry Seminar Series.
TalksOctober 2026: Prof. Shukla presented “Integrating Large Language Models to Learn Biophysical Interactions” at the National Institute on Alcohol Abuse and Alcoholism (NIAAA), NIH. Thanks to Dr. Malliga Iyer for the invitation!
OutreachSeptember 2026: Our CURIE Summer Camp was featured by ChBE Illinois in “CURIE Summer camp sparks interest in the next generation of chemical engineers.”
In the newsSeptember 2026: Prof. Shukla is a co-principal investigator on one of four interdisciplinary teams awarded 2026–27 seed funding by the Institute for Sustainability, Energy, and Environment (iSEE), for a project led by Prof. Hong Yang that uses artificial intelligence to address sustainability challenges. Read more.
PeopleAugust 2026: Graduate student, Song Yin successfully defended his thesis in Chemical and Biomolecular Engineering on “Integrating Molecular Dynamics Simulations and Machine Learning for Mechanistic Understanding and Rational Design”. Congratulations Dr. Yin!
PapersAugust 2026: New preprint from our group: “Pi-Ensemble: Sequence-guided generation of interpolated protein conformational ensembles” (Hassan Nadeem, Diego Kleiman, Yuming Zhou, Andrew Leakey). Code is available on our GitHub.
TalksAugust 2026: Our group presented many talks at the ACS Fall 2026 meeting in Chicago! Yiyang Lu, Yong-Cheol Cho, Adrija Dutta, Lin Zhu, Arnav Paul, Hassan Nadeem, Harrison Wu and Eric Giavedoni presented work on drug discovery targeting HIV, malaria and Nipah virus, PFAS remediation, AI-based methods for protein ensemble prediction and building Markov state models, and extensive simulations of membrane sugar transporters.
AwardsJuly 2026: Prof. Diwakar Shukla received the 2026 CoMSEF Impact Award for Modeling and Simulation from AIChE, the highest honor given by the Computational Molecular Science & Engineering Forum. You can read the news about this award here, “Shukla selected to receive the 2026 CoMSEF Impact Award”.
PeopleJuly 2026: Graduate student, Tanner J. Dean successfully defended his thesis in Biophysics and Quantitative Biology on “Computational Approaches for Mechanistic and Predictive Modeling of Protein-Ligand Interactions”. Congratulations Dr. Dean!
AwardsJune 2026: Graduate student, Yong-Cheol Cho was selected for the A .T. Widiger Fellowship from the Department of Chemical and Biomolecular Engineering. Congratulations!
AwardsJune 2026: Congratulations to graduate student Yong-Cheol Cho for receiving a 2025–2026 ChBE Teaching Award for his work in CHBE 413 (Data Science for Chemistry and Engineering)! Read more.
PeopleMay 2026: Graduate student, Diego Kleiman successfully defended his thesis in Biophysics and Quantitative Biology on “Accelerating Adaptive Sampling Molecular Dynamics Simulation With Machine Learning”. Congratulations Dr. Kleiman!
AwardsApril 2026: Graduate student, Eric Giavedoni was selected for the Mavis Future Faculty Fellowship program. Learn more about this program here.
AwardsApril 2026: Undergraduate student, Naomi Wang was selected for the ChBE department fellowship program. Naomi is mentored by graduate student, Harrison Wu on high-throughput mutagenesis experiments of membrane proteins. Congratulations Naomi!
PeopleApril 2026: Graduate student, Nicole Chiang successfully defended her thesis in Chemical and Biomolecular Engineering on “Machine Learning for Protein Engineering Across Data Modalities”. Congratulations Dr. Chiang!
In the newsMarch 2026: Our study tracing how cholesterol travels into the cancer-associated protein Smoothened was featured by ChBE Illinois: “Tracing the transport pathway for cholesterol in a cancer-associated membrane protein”. Congratulations to Prateek Bansal!
AwardsMarch 2026: Congratulations to graduate student, Hassan Nadeem for winning the People’s choice award for his research poster at BioE day.
PeopleMarch 2026: Congratulations to Soumajit Dutta for starting as assistant professor in chemical engineering at Indian Institute of Technology Gandhinagar ! He was a graduate student in our research group at ChBE Illinois. Looking forward to all the wonderful science that will come out of Dutta lab at IITGN!
AwardsMarch 2026: Our group was selected for the Pivot Research Award from the Simons Foundation. You can read the news about this award here, “Shukla receives Pivot Research Award to advance next-generation crop engineering”.
AwardsFebruary 2026: Our group was selected along with our collaborator, Prof. Theresa Schoetz for the seed grant from the NSF Molecule Maker Lab Institute. You can read the news about this award here, “New grant to support AI-guided design of redox polymers”
AwardsFebruary 2026: Graduate student, Arnav Paul won the Student Research Achievement Award from the Biophysical society for his research poster on “Mechanistic Insights Into Glucose Transport for PFHT1 from Molecular Dynamics and Graph Attention Models”.
PeopleJanuary 2026: Graduate student, Tianyu Wu from Biophysics program joined our group. Welcome!
2025
In the newsDecember 2025: Our work on synthetic cannabinoids was featured by ChBE Illinois in “New computer simulation could light the way to safer cannabinoid-based pharmaceuticals,” showing how deep learning and large-scale simulations can help guide the search for safer cannabinoid-based drugs.
PeopleNovember 2025: Vedant Gawande and Filippos Drakopoulos, first year graduate students in Chemistry joined our group. Welcome Vedant and Filippos!
PapersNovember 2025: Graduate Student, Tanner Dean’s work on predicting the enzyme specificity was recently published in Nature. Congratulations! You can read the full article on this link.
AwardsOctober 2025: Graduate Student, Song Yin won the first prize in the graduate research symposium organized by the department of Chemical and Biomolecular Engineering. Congratulations!
AwardsOctober 2025: Graduate Student, Song Yin won the AIChE PD2M student award. Congratulations!
In the newsOctober 2025: Our LassoESM work was featured by ChBE Illinois in “Learning the language of lasso peptides to improve peptide engineering,” highlighting the new large language model for predicting lasso peptide properties.
PeopleAugust 2025: First year graduate students, Yuming Zhou (Plant Biology) and Shivank Nag (Bioengineering) joined our group in Fall 2025. Welcome!
PeopleJuly 2025: Congratulations to Parteek Bansal for successfully defending his thesis!
PeopleJune 2025: Dr. Le Xue joins our group! She will be working on experimental protein engineering projects in the group. Welcome Le!
AwardsMarch 2025: Prof. Shukla was named a James W. Westwater Professorial Scholar in recognition of excellence in teaching and research. Read more.
PeopleJanuary 2025: Congratulations to Tanner J. Dean, fourth year graduate student in Center for Biophysics and Quantitative Biology for passing his thesis preliminary exam!
PapersJanuary 2025: Congratulations to our undergraduate researcher, Joseph Clark for publishing a first author paper in Digital Discovery! This paper was featured on the journal cover as well.
2024
PeopleDecember 2024: Congratulations to our newest doctor, Dr. Xuenan Mi on sucessfully defending her thesis!
AwardsNovember 2024: Congratulations to Prateek Bansal for winning the ACS Pride Merck Research Award from American Chemical Society. Read it news from ChBE@illinois here.
PeopleNovember 2024: Congratulations to Arnav Paul, third year graduate student in Chemistry for passing the preliminary exam! He is now a PhD Candidate in Physical Chemistry!
PeopleOctober 2024: Welcome to first year students Eric Giavedoni (ChBE), Masi Dashtban (ChBE), Miko Nina Miwa (Chemistry), Shaoming Chen (MatSE), Yong-Cheol Cho (ChBE) who have recently joined our group!
AwardsOctober 2024: Prof. Shukla is part of the NSF ASAP Global Center, which received nearly $10M from the National Science Foundation. Read more.
PapersSeptember 2024: Congratulations to Song Yin for co-authoring a paper on “Substrate interactions guide cyclase engineering and lasso peptide diversification” in Nature Chemical Biology! The paper was highlight in a news and views article in Nature Chemical Biology and Institute of Genomic Biology press release.
PeopleAugust 2024: Congratulations to Wilson Wu and Michael Chen, ChBE first year graduate students for passing the oral qualifying exam!
PeopleAugust 2024: Congratulations to our undergraduate researcher, Max Kim for receiving multiple graduate school admission offers. He will join the Department of Chemical Engineering at Massachusetts Institute of Technology as a graduate student soon!
AwardsAugust 2024: Congratulations to Arnav Paul and Adrija Dutta for receiving the Kenneth L. Rinehart Fellowship and Janet M. Buhrke & Victor E. Buhrke Fellowship respectively from the Department of Chemistry!
PeopleAugust 2024: Farewell to summer interns, Arkajyoti Bannerjee from IACS Kolkata and Sayan Patra from IIT Bombay! Thanks to the Indo-U.S. Science & Technology Forum for supporting their work as Khorana Scholars in our group!
PeopleJune 2024: Ning Wang, postdoctoral fellow joined our group! She did PhD at University of Notre Dame. Welcome Ning!
AwardsMay 2024: Prof. Shukla received the Pierce Award from the College of Engineering for excellence in mentoring and promoting student-faculty cooperation! Read more about it here.
AwardsMay 2024: Congratulations to Hassan Nadeem for receiving the Mavis Future Faculty Fellowship from the College of Engineering!
AwardsApril 2024: Xuenan Mi receives the Graduate Student Excellence Award from the American Chemical Society! Congratulations!
AwardsApril 2024: Joseph Clark receives the Jenner Family Summer Undergraduate Fellowship from the Department of Molecular and Cellular Biology! Congratulations!
AwardsApril 2024: Congratulations to Song Yin for receiving the A. T. Widiger Fellowship from the Department of Chemical and Biomolecular Engineering!
AwardsMarch 2024: Congratulations to Prof. Shukla and the group members for receiving the Dean’s award for excellence in research from the college of engineering! Read more about it here.
PapersMarch 2024: Congratulations to undergraduate researcher, Anh Nguyen for publication of her first author paper in Nature Communications! Her paper was highlighted by the Illinois news! You can read more about it here.
In the newsMarch 2024: Our aquaporin study in Nature Communications was featured by ChBE Illinois in “Study shows how water transport in plants is regulated by cell membranes.”
PeopleFebruary 2024: Michael Chen, graduate student in Chemical and Biomolecular Engineering joined our group! He will work on simulations of membrane proteins such as GPCRs. Welcome Michael!
2023
PeopleDecember 2023: Harrison Wu and Nathan Tvedt, graduate students in Biophysics joined our group! Welcome Harrison and Nathan!
PeopleNovember 2023: Adrija Dutta, graduate student in Chemistry joined our group! Welcome Adrija!
AwardsOctober 2023: Austin Weigle receives the Graduate Student Excellence Award from the American Chemical Society! Congratulations!
PeopleOctober 2023: Wilson Wu, graduate student in ChBE joined our group! Welcome Wilson!
AwardsSeptember 2023: Our group is part of a new $2M NSF project led by Prof. Xiao Su to develop new materials for recovering critical elements from U.S. mines. Read more.
PeopleAugust 2023: Lin Zhu, graduate student in Information Sciences joined our group! Welcome Lin!
AwardsAugust 2023: Congratulations to Arnav Paul for receiving the Mark Pytosh Fellowship from the Department of Chemistry!
OutreachAugust 2023: Our annual CURIE summer camp, coordinated by Prof. Shukla, introduced high school students to chemical and biomolecular engineering. Read more.
AwardsJuly 2023: Congratulations to Prateek Bansal for receiving the A. T. Widiger Fellowship from the Department of Chemical and Biomolecular Engineering!
AwardsJune 2023: Congratulations to Diego Kleiman for receiving the MolSSI Software Fellowship from the Molecular Sciences Software Institute.
AwardsMay 2023: The Department of Chemical and Biomolecular Engineering (ChBE) along with the School of Chemical Sciences (SCS) have awarded the teaching excellence awards for 2022-2023 to Nicole Chiang! She received the award for her work as a TA for the ChBE 413 Chemical Data Science and Engineering taught by Prof. Shukla and Prof. Jackson. Read the news here!
PapersMarch 2023: Congratulations to Song Yin for publication of his work in JACS! Please read more about it in this news article from Illinois news. https://chbe.illinois.edu/news/stories/54217
PeopleJanuary 2023: Hassan Nadeem, graduate student in Bioengineering joined our group! He will work on developing methods for ML guided simulations of proteins. Welcome Hassan!
AwardsJanuary 2023: Our group is part of RIPE 3.0 Realizing Increased Photosynthetic Efficiency project, an international research effort led by scientists at the University of Illinois Urbana-Champaign. RIPE project is supported by the Bill and Melinda Gates Foundation. You can find more information about this center here.