Merging Quantum Chemistry and Machine Learning for More Accurate Computational Models
Автор: Cambridge Materials
Загружено: 2025-05-12
Просмотров: 175
Lennard-Jones Centre discussion group seminar by Prof. Geoffrey Hutchison from the University of Pittsburgh in the USA.
Machine learning methods offer the promise of rapid prediction of molecular properties. In many cases, traditional computational chemical methods face a tradeoff between accuracy and speed. Our efforts seek to use inexpensive approximate quantum chemical methods as components of ML models to predict complex properties, including aqueous pKa and organic solar cell performance. The quantum chemical descriptors are calibrated with experimental data through the ML model.
The seminar was held on 29th April 2024.
🖥️ Check out our websites: https://linktr.ee/cumaterials
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