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Found 6 papers, 1 papers with code
CoRe Optimizer: An All-in-One Solution for Machine Learning
The optimization algorithm and its hyperparameters can significantly affect the training speed and resulting model accuracy in machine learning applications.
Lifelong Machine Learning Potentials
Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands.
Prospects of Quantum Computing for Molecular Sciences
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields.
Quantum Physics
Automated construction of quantum-classical hybrid models
We present a protocol for the fully automated construction of quantum mechanical-(QM)-classical hybrid models by extending our previously reported approach on self-parametrizing system-focused atomistic models (SFAM) J. Chem.
Chemical Physics Biological Physics Computational Physics
Tailored Coupled Cluster Theory in Varying Correlation Regimes
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding multi-configurational calculation.
Chemical Physics Strongly Correlated Electrons Atomic and Molecular Clusters Computational Physics
Elucidating Reaction Mechanisms on Quantum Computers
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example.
Quantum Physics
