Modeling and Simulaiton
Computation and Simulation: Tool Development
(I) Universal polarizable force field and accelerated simulations (check here for then milestone of thisresearch effort)
(II) AI enabled multi-scale approach for reactions and interfacial studies
(III) Force-less molecular simulations
Generative Molecular Design and Optimization
Transferable Artificial Intelligence 4 Science
(I) Flow matching discrete transformer for molecular generation at O(N) cost. Check here for our latest paper HiMoDiT
(II) Generative AI for discovery of materials, chemistry and reactions
Materials Discovery
Discovery of Materials for Emerging Applications
(I) Energy and Electrochemistry
a. Multi-valent batteries (Mg-ion, Zn-ion, Fe-ion)
b. synergistic solubility and novel electrolytes
c. Electrochemical memoristors
(II) Charge transfer
Phase-change Materials
Solid-solid phase transformations have emerged as fascinating domains, often leading to unexpected material behaviors and unlocking a plethora of novel applications. These transformations, and the associated mechanistic insights, lie at the heart of some of the most groundbreaking research topics in modern material science, including semiconductors, neuromorphic devices, energy-absorbing material for energy storage and structural materials.
Separations
(I) removal of organic contaminants and Per-/poly-fluoroalkyl substances (PFAS)
(II) inhibiting in-organic scales