3 papers
cond-mat.mtrl-sci2026
Cross-Geometry Transferability Assessment of Universal Machine Learning Interatomic Potentials: From Bulk Materials to Atomic Nanowires
Pedro H. M. Zanineli, Bruno Focassio, Gabriel R. Schleder
Foundation machine-learning interatomic potentials (MLIPs) enable atomistic simulations at substantially lower computational cost than first-principles methods, but their reliabili…
cond-mat.mtrl-sci2026
Heterogeneous Molecular Signatures of Human Odor Perception
P. Zanineli, E. V. C. Lopes, G. R. Schleder +3
Understanding how molecular structure gives rise to odor perception remains a long-standing challenge, with ongoing debate over whether olfaction is primarily governed by molecular…
physics.chem-ph2025
Fuzzy Neural Network Performance and Interpretability of Quantum Wavefunction Probability Predictions
Pedro H. M. Zanineli, Matheus Zaia Monteiro, Vinicius Francisco Wasques +2
Predicting quantum wavefunction probability distributions is crucial for computational chemistry and materials science, yet machine learning (ML) models often face a trade-off betw…