We care about fundamental properties of chemical space and their connection to quantum alchemy for molecules and materials. The python package is available via pip:
pip install --upgrade nablachem
Kernel ridge regression and cross-validation; efficient due to eigen decomposition and Schur complement; fast local kernels.
- Preprint: arXiv
Intrinsic dimensionality of chemical property surfaces from Hessian spectra; thermally-accessible regions and degeneracy handling.
- Paper: JCP 2025
Exact and approximate counting of molecular graphs for a given stoichiometry; random sampling from chemical space; edit-tree distances between molecules.
- Paper: JCTC 2025
Analytic alchemical derivatives (APDFT) of energies and orbital energies via coupled-perturbed HF.
- Paper: JCP 2025
Multi-dimensional Taylor expansions in chemical space.
- Paper: JCP 2024