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Applications of Artificial Intelligence to Computational Chemistry

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Applications of Artificial Intelligence to Computational Chemistry

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Beyond potentials: Integrated machine learning models for materials

Uncertainty estimation for molecular dynamics and sampling

A general and efficient framework for atomistic machine learning

Bias free multiobjective active learning for materials design and discovery

Simulating the ghost: quantum dynamics of the solvated electron

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Characterising Structure and Stability of Materials using Machine Learning

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

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

Beyond potentials: Integrated machine learning models for materials

Uncertainty estimation for molecular dynamics and sampling

Simulating the ghost: quantum dynamics of the solvated electron

A general and efficient framework for atomistic machine learning

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

Characterising Structure and Stability of Materials using Machine Learning

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Bias free multiobjective active learning for materials design and discovery

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