Teaching a force field where water meets metal
SoLiD26 improves predicted atomic forces at solid-liquid interfaces. Its larger-cell test, curation choices and raw-force handling explain what that improvement establishes.
Questions across chemistry.
Explore AI through the reactions, molecules, materials, and methods it touches.
Teaching a phase map to respond to pressure
Exponentially tilted thermodynamic maps make environmental controls part of a generative model. Their practical promise becomes clearer when the reference simulation, sampled observable and computing budget stay in view.
A force field needs the right exam
Three materials studies ask whether a convincing simulation answers the physical question that matters.
Uncertainty that follows the atomic environment
A calibration method makes force-error estimates more responsive to local structure.
Six ions move together in a lithium-fluoride simulation
A predicted transport mechanism offers a question for battery-interface experiments.
Learning an equation for copper
Symbolic regression makes the form of an interatomic model part of the search.
An energy-storage number needs its electric field
A ceramic inverse-design study links composition, polarization patterns and four rounds of synthesis. The fair comparison keeps the test conditions attached.
A good spectral match can still name the wrong molecule
NMR-Solver links structural proposals to predicted chemical shifts. A reported failure exposes why that link needs an independent check.