Ziheng Lu
Principal Researcher
About
Ziheng Lu is a researcher at Microsoft Research. He works at the intersection of materials science and machine learning. His current research focuses on computational and experimental design of new materials and their applications in downstream areas. His interest also falls into the general scope of ‘AI for science’. Priori to joining MSR, Ziheng earned his Ph.D. from the Hong Kong University of Science and Technology in 2018. Afterwards, he worked at various universities/research institutes including Yale, Chinese Academy of Sciences, the UK’s Faraday Institution, and Cambridge. He has published over 50 peer-reviewed articles in Chem. Rev., Nat. Commun., Angew. Chem. Int. Ed., Adv. Energy Mater., Energy Storage Mater., Nano Energy, Chem. Mater., and J. Mater. Chem. A. He also serves as an associate editor for Frontiers in Chemistry, guest editors for Materials Reports: Energy and Energy Research, and reviewers for > 10 journals including Joule, Nat. Comm., and Adv. Mater.
News…
2023.11.14 Our new active learning algorithm “IDEAL: In-Distribution Substructure Embedding Active Learner” is out. Simulating millions of atoms with quantum accuracy has never been any easier! arXiv:2311.08177
2023.10.16 New “Electrochemically induced crystalline-to-amorphization transformation” revealed at solid-state battery interfaces by electrochemical experiments, NMR, and computation. – Nat Commun 14, 6501 (2023). A step closer to next-gen, safe, long-lasting batteries! (Lagacy during the Cambridge period that lasted for 3 years… finally…)
2022.10.26 Ziheng’s work ab initio random structure searching for battery cathode materials was highlighted by J. Chem. Phys.!
2022.10.20 Our intern Yuqi Li stood out from >100 elite applicants and won the 2022 Microsoft Research-Asia Fellowship! Congrats!
2022.10.19 Our work in collaboration with Prof. Biao ZHANG @PolyU-HK is accepted by Angew. Chem. Int. Ed.! Our machine learning model enables large-scale molecular dynamics simulations of electrolytes for calcium-metal batteries, with quantum chemical accuracy. New design principles for Ca-battery electrolytes revealed!
2022.10.17 Our intern Yuanbin Liu at Tsinghua University defended his PhD (now Dr. Liu!) and was offered a post-doc position at the University of Oxford! Congrats!
2022.5.5 Ziheng is promoted to an associate editor for Frontiers in Chemistry. Submissions are welcome.
2022.2.9 Ziheng joined Microsoft!
Mentorship
Current interns
Xixian Liu (2024.1-now), undergrad at Fudan University, graph learning
Guanzhi Li (2023.10-now), graduate student at University of Florida, application of ML in condensed-matter physics
Alumni
Mr. Lingyu Kong (2022.6-2023.9), undergrad at Tsinghua University, active learning
Dr. Yuqi Li (2022.4-2023.10), graduate student at Chinese Academy of Sciences, AI for energy/batteries, first job after internship: post-doc at Stanford University
Mr. Shaowen Wang (2022.6-2023.6), undergrad at Fudan University, NLP for science, first post after internship: PhD at Tsinghua University
Dr. Yuanbin Liu (2022.3-2022.7), graduate student at Tsinghua University, AI for materials, first job after internship: post-doc at University of Oxford
Recruitment
We are hiring! We constantly look for talented, competitive, and self-motivated interns, full-time researchers, research software engineers at all levels. If you feel that you’re a good fit into the general scope of ‘AI for science’ or ‘sustainability’, please contact us at zihenglu@microsoft.com