Tong Zhu

State-of-the-art molecular foundation potentials like MACE_OMol25 degrade sharply when shifted from static benchmarks to dynamic reaction trajectories, revealing an off-MEP coverage gap that system-independent metadynamics successfully resolves.

By distilling a lightweight model Veilmind-4B to drive a dynamic extraction-sanitization-restoration pipeline, this approach reaches a low-leakage privacy point while preserving substantially higher response utility than existing privacy-oriented baselines, advancing the privacy-utility trade-off toward the Pareto frontier.

TSBench is introduced, a benchmark in which an LLM agent uses structure-editing tools to construct three-dimensional transition-state (TS) guesses verified by an automated quantum-chemical pipeline, yielding a physics-grounded pass/fail verdict, establishing a mechanism-level yardstick for LLM agents in mechanism-sensitive tasks such as synthesis planning and autonomous experimentation.

Vib2Conf achieves unprecedented accuracy in identifying 3D molecular conformations from vibrational spectra, even distinguishing between near-isomeric conformers differing by only ~1 Å RMSD.