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Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

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Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

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A general and efficient framework for atomistic machine learning

Transferable machine-learning models of complex materials: the case of GaAs

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine learning for metallurgy II. A neural-network potential for magnesium

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Machine learning for metallurgy I. A neural-network potential for Al-Cu

Atomistic modeling of the solid-liquid interface of metals and alloys

Deterministic and Statistical Approaches to Quantum Chemistry

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

A general and efficient framework for atomistic machine learning

Transferable machine-learning models of complex materials: the case of GaAs

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine learning for metallurgy I. A neural-network potential for Al-Cu

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine learning for metallurgy II. A neural-network potential for magnesium

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Atomistic modeling of the solid-liquid interface of metals and alloys

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Deterministic and Statistical Approaches to Quantum Chemistry