Search Results for author:
Found 8 papers, 3 papers with code
Encrypted machine learning of molecular quantum properties
However, we find that encrypted predictions using kernel ridge regression models are a million times more expensive than without encryption.
SELFIES and the future of molecular string representations
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology.
Chemical Physics
Simplifying inverse material design problems for fixed lattices with alchemical chirality
Massive brute-force compute campaigns relying on demanding ab initio calculations routinely search for novel materials in chemical compound space, the vast virtual set of all conceivable stable combinations of elements and structural configurations which form matter.
Chemical Physics
Effects of perturbation order and basis set on alchemical predictions
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space.
Chemical Physics
Rapid and accurate molecular deprotonation energies from quantum alchemy
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies.
Chemical Physics
Atoms in molecules from alchemical perturbation density functional theory
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT).
Chemical Physics
Alchemical perturbation density functional theory (APDFT)
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory.
Chemical Physics
