AI-backed study confirms water toggles between two molecular structures
Researchers used unsupervised deep learning to analyze massive molecular‑dynamics simulations and found AI-identified coordinates that show water switching between high‑density and low‑density structures. They uncovered two switching routes: a dominant semi‑loop path with a single energy barrier, and a near-boundary full‑loop path with three barriers. Published in Nature Physics, the work strengthens the long‑standing two‑state theory and could help explain water’s anomalies and inform fields like biology, drug development, and energy, though experimental confirmation remains needed.
