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Found 2 papers, 1 papers with code
Understanding the Structure of QM7b and QM9 Quantum Mechanical Datasets Using Unsupervised Learning
Understanding the structure and characteristics of this kind of data is important when predicting the atomic composition from the properties in inverse molecular designs.
Molecular Design Using Signal Processing and Machine Learning: Time-Frequency-like Representation and Forward Design
In all, in this study, we show that the new QM-SP-ML model represents a powerful technique for molecular forward design.
Chemical Physics Materials Science Computational Physics Quantum Physics
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