A new Bayesian force field for aluminium predicts icosahedral nanoparticle stability up to ~2,000 atoms, decahedral stability up to ~25,000 atoms, and fcc beyond, with melting/freezing hysteresis at 100 K/ns.
Understanding Probabilistic Sparse Gaussian Process Approximations
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abstract
Good sparse approximations are essential for practical inference in Gaussian Processes as the computational cost of exact methods is prohibitive for large datasets. The Fully Independent Training Conditional (FITC) and the Variational Free Energy (VFE) approximations are two recent popular methods. Despite superficial similarities, these approximations have surprisingly different theoretical properties and behave differently in practice. We thoroughly investigate the two methods for regression both analytically and through illustrative examples, and draw conclusions to guide practical application.
fields
cond-mat.mtrl-sci 1years
2024 1verdicts
CONDITIONAL 1representative citing papers
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Machine-learnt potential highlights melting and freezing of aluminium nanoparticles
A new Bayesian force field for aluminium predicts icosahedral nanoparticle stability up to ~2,000 atoms, decahedral stability up to ~25,000 atoms, and fcc beyond, with melting/freezing hysteresis at 100 K/ns.