News

2026

• 7/2026: Congratulations to Dr. Wanlu Li on joining the Editorial Board of Greenverse Science!
• 7/2026: Dr. Wanlu Li was invited to give a talk at the SPEC Summit on the topic of Machine Learning-Driven Atomistic Modeling for Battery Materials Discovery.
• 7/2026: We gratefully acknowledge support from the NSF through the CBET Interfacial Engineering program for our project, "Computational Characterization of Hydrophobic Cavity and Microenvironment Reorganization at Electrochemical Interfaces."
• 5/2026: Dr. Wanlu Li was invited to present at the AFOSR Annual Review Meeting on the topic of Computational Design of Diboride-Templated Borophene and Metalloborophene.
• 5/2026: Adesh Rohan Mishra gave a talk at the Machine Learning in Chemical and Materials Sciences 2026 (MLCM-26) meeting on the topic of Physics-Informed Generative Modeling for Structural Prediction of Disordered Materials.
• 4/2026: Dr. Wanlu Li was invited to give a talk at the Department of Chemistry and Biochemistry, California State University, Long Beach (CSULB) on the topic of Engineering Interfacial Solvation Structures for Electrocatalysis.
• 4/2026: Dr. Wanlu Li was invited to give a talk at Seagate Technology on the topic of Physics-Informed Generative Modeling for Structural Prediction of Compositionally Complex (High-Entropy) Disordered Materials.
• 4/2026: Yu Li presented a poster at the UC San Diego Jacobs School of Engineering 44th Annual Research Expo on the topic of ApolloX: Automatic Prediction by Generative mOdel for Large-Scale Optimization of X-Composition Materials.
• 3/2026: Dr. Wanlu Li was invited to give a talk at the Frontiers in Actinide Chemistry and Theory (FACT) Conference on the topic of Orbital Engineering in Actinide–Boron Chemistry: Relativistic 5f Bonding and Physics-Informed Structure Discovery.
• 3/2026: Dr. Wanlu Li was invited to give a talk at the IDREAM STaR3 Seminar Series, Pacific Northwest National Laboratory (PNNL) on the topic of Physics-Informed Structure Prediction and Computational Characterization of Disordered Materials.
• 3/2026: Congratulations to Dr. Wanlu Li on joining the Editorial Board of Artificial Intelligence Chemistry!
• 3/2026: Our group's contribution to an NSF-funded study led by the Science Gateways Center of Excellence (SGX3) at the San Diego Supercomputer Center (SDSC) on cyberinfrastructure needs for materials science research was featured by UC San Diego News.
• 3/2026: Yu Li gave a talk on Decoding Short-Range Order in High-Entropy Nanoalloys: A Data-Driven Workflow for Formic Acid Catalysis at the ACS Spring 2026 Meeting, Atlanta, GA.
• 2/2026: Congratulations to Dr. Wanlu Li on serving as a Session Host at the GRC on AI for Materials, Energy and Chemical Science in Galveston, TX.

2025

• 12/2025: Dr. Wanlu Li hosted the session “Frontiers in Actinide Chemistry: From Fundamental Systems to Practical Applications” at Pacifichem 2025 and gave an invited talk titled “Lanthanide/Actinide-Doped Boron Nanomaterials.”
• 12/2025: Dr. Wanlu Li was invited to deliver an invited talk at Pacifichem 2025 in the session “Computational Modeling and Design of Functional Materials in the AI Era,” titled “Physics-Informed Generative Modeling for Structural Prediction of Amorphous High-Entropy Materials.”
• 11/2025: Dr. Wanlu Li was invited to give a talk at the 14th Sustainable Nanotechnology Organization (SNO) Conference titled “Unraveling Short-Range Order Effects for the Interpretable Design of High-Entropy Catalysts.”
• 10/2025: Dr. Wanlu Li was awarded a DOE BES CPIMS project as Co-PI: "Reconfigurable Molecular Spintronic Materials through Interfacial Interaction."
• 10/2025: Congratulations to Dr. Roya Moghaddasi Fereidani on receiving the Eric & Wendy Schmidt AI in Science Postdoctoral Fellowship , supporting her research on applying AI to predict molecular structures from ultrafast X-ray scattering data (Oct 1, 2025 – Sep 30, 2027). She will be mentored by Prof. Haiwang Yong (STEM, Department of Chemistry) and Prof. Wanlu Li (AI).
• 9/2025: Our group was awarded an NSF DMREF–NSERC grant for the project "Data-Driven Multi-Element Doping for Optimally Controlled Ion-Electron Conduction."
• 9/2025: Our group has been awarded a research grant from the AFOSR for the project "Computational Design of Stable Magnetic Metallo-Borophenes under External Stimuli."
• 8/2025: Jenedith Pascasio from the STARS program presented her work "Screening MoS₂-Based Electrocatalysts for Nitrogen Reduction Reaction" at the Summer Research Conference (SRC) 2025 at UC San Diego. Congrats!
• 8/2025: Dr. Wanlu Li was invited to the International Conference on Chemical Bonding and gave a talk: Lanthanide/Actinide-Doped Boron Nanomaterials.
• 8/2025: Dr. Wanlu Li organize the CATL symposium on Recent Advances in Computational Heterogeneous and Electrocatalysis at ACS Fall meeting, and gave a talk on the topic of Physics-Informed Generative Modelling for Structural Prediction of Amorphous High Entropy Materials.
• 7/2025: Congratulations to Dr. Wanlu Li on receiving the ACS Petroleum Research Fund Doctoral New Investigator (PRF DNI) award!
• 7/2025: Dr. Wanlu Li hosted the Vol. 237 iCANX Talks with other peers on the topic of AI for Materials Design.
• 7/2025: Dr. Wanlu Li was invited to give a talk at the 7th Tinker Developer Workshop on the topic of TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker Simulations.
• 6/2025: Congratulations to our group member Xiao Ma on receiving the prestigious Katzin Prize!
• 6/2025: Congratulations to our group member Jordan Burkhardt on successfully defending his Master’s degree!
• 5/2025: Dr. Wanlu Li was invited to the 2025 World Fuel Cell Conference and gave a keynote talk: Physics-Informed Generative Model of Amorphous Multi-Element (High-Entropy) Nanoparticles for Sustainable Materials Design.
• 4/2025: Congratulations to Dr. Wanlu Li on being awarded the Hellman Fellowship!
• 4/2025: Dr. Wanlu Li got the Jacobs Early Career Faculty Development award and was invited to give a talk: Propelling CO2 Reduction: High-Entropy Alloy Design for Formic Acid Production Integrating Advanced First-Principle Calculations and Machine Learning.
• 4/2025: Dr. Wanlu Li was invited to the 2025 Mesilla Chemistry Workshop on Machine Learning in Molecular and Multiscale Dynamics and gave a talk: Physics-Informed Conditional Generative Modeling for Amorphous Multi-Element Materials.
• 3/2025: Congratulations to Dr. Wanlu Li on receiving the UCSD Faculty Career Development Program award!
• 2/2025: Dr. Wanlu Li was invited to give a talk at the DigCat workshop on Physics-Guided Structural Prediction for Sub-Nanometer Clusters and Multi-Element Nanoparticles for Sustainable Materials Design.
• 2/2025: Dr. Wanlu Li was invited to Department of Mechanical Engineering, San Diego State University and gave a talk: Physics-Informed Generative Modelling for Structural Prediction of Amorphous High Entropy Materials.

2024

• 12/2024: Dr. Wanlu Li was invited to the 12th Singapore International Chemistry Conference and gave a talk: Physics-Guided Generative Modelling for Amorphous High Entropy Nanoparticle Catalysts.
• 11/2024: Dr. Wanlu Li was invited to give a seminar talk titled “Lanthanide/Actinide-Doped Boron Nanoclusters” at the Department of Chemistry, Washington State University, Pullman, WA.
• 10/2024: As one of the organizers, Dr. Wanlu Li organized the 7th SoCal TheoChem Symposium and gave a talk: Predictive Modeling of Multi-Element Metallic Glass Nanoparticles for Catalytic Applications.
• 09/2024: Dr. Wanlu Li was invited to the SPEC Summit at UCSD and gave a talk: Physics-Guided Structural Prediction for Sub-Nanometer Clusters and Multi-Element Nanoparticles for Sustainable Materials Design.
• 08/2024: Dr. Wanlu Li was invited to the ACS Fall meeting at Denver and gave an oral presentation on nanocluster science: Lanthanide/Actinide-Doped Boron Clusters: Chemical Bonding, Electronic Structure, and Global Minimum Search.
• 05/2024: Dr. Wanlu Li was invited to the CECAM meeting in France and gave an oral presentation on modelling supramolecular catalysis: Methods and Applications.

2023

• 12/2023: Congratulations to Dr. Wanlu Li on being awarded the Jacobs School of Engineering Early Career Faculty Development Award!
• 12/2023: Congratulations to our group member, Jordan Burkhardt, on participating in the Los Alamos National Laboratory (LANL) Visit!
• 10/2023: Dr. Wanlu Li was selected “Faculty Fellowship 2023“, thanks Faculty Fellowship Program Israel!
• 07/2023: Dr. Wanlu Li’s group was officially launched at UCSD.