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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…
physics.chem-ph2021★ 10 cited
Conformational analysis of tannic acid: environment effects in electronic and reactivity properties
Romana Petry, Bruno Focassio, Gabriel R. Schleder +2
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications re…