MD Simulation of Self-Diffusion on Metal Surfaces (1994)
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
Discovery Papers: Validated Empirical Findings Using AI
Papers whose primary contribution is a new empirical finding (material, molecule, or phenomenon) confirmed by independent experiment or simulation.
Adatom Dimer Diffusion on fcc(111) Crystal Surfaces
This molecular dynamics study reveals that adatom dimers on fcc(111) surfaces exhibit simultaneous multiple jumps at intermediate temperatures, migrating with mobility comparable to single adatoms.
Invalid SMILES Benefit Chemical Language Models: A Study
A 2024 Nature Machine Intelligence paper providing causal evidence that invalid SMILES generation improves chemical language model performance by filtering low-likelihood samples, while validity constraints (as in SELFIES) introduce structural biases that impair distribution learning.