Nanotechnology is the scientific investigation of matter at the nanometer scale – roughly from 1 to 100s of nm – and the engineering of systems that take advantage of the properties of matter at that scale. In other words, molecular (or supramolecular) engineering. Similarly, “femtotechnology” corresponds to the scientific investigation of matter at the femtometer scale and the engineering of systems that take advantage of the properties of matter at that scale. In other words, nuclear engineering. Picotechnology should therefore be defined as the scientific investigation of matter at the picometer scale – from 1 to 100s of pm - and the engineering of systems that take advantage of the properties of matter at that scale. In other words, atomic engineering. Bader’s Quantum Theory of Atoms In Molecules (QTAIM) allows for the definition of well-defined, measurable, reproducible, and often transferable properties of atoms in molecules. Such data can be classified as quantum atomics, and is analogous to other –omics such as genomics, proteomics, etc… We will focus on subatomic features that are well-defined (by the topological properties of the Laplacian of the electronic charge density), measurable, reproducible, and often transferable. Such data is continuously being generated by multiple experimental and computational research groups worldwide, for atoms from most regions of the periodic table. As a proof-of-principle, we explore subatomic data for the carbonyl group in over 200 carbonyl compounds. Machine learning algorithms are utilized to correlate quantum atomic data to chemical properties of these compounds, including C=O stretching frequencies, C13 NMR shifts, and intermolecular interaction energies. We further test the transferability of subatomic data by extrapolating from isolated small molecule training sets to reactions that occur in the complex, modeled environment of an enzyme reactive site. Our ultimate goal is that such machine learning will help develop picotechnology that will allow engineering of chemical systems that take advantage of the transferable reactive properties of atoms in molecules.

Turning quantum atomics and machine learning into picotechnology

256th National Meeting (2018)

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