Julia A Rice

US Patent:

20140052755, Feb 20, 2014

Filed:

Oct 17, 2013

Appl. No.:

14/056517

Inventors:

Blake G. Fitch - White Plains NY, US
Hans W. Horn - San Jose CA, US
Wolfgang Huber - Murg-Ninederhof, DE
Julia E. Rice - Sunnyvale CA, US
William C. Swope - Morgan Hill CA, US

Assignee:

INTERNATIONAL BUSINESS MACHINES CORPORATION - Armonk NY

International Classification:

G06F 17/30

US Classification:

707771

Abstract:

A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.

US Patent:

20210118529, Apr 22, 2021

Filed:

Oct 22, 2019

Appl. No.:

16/660059

Inventors:

- Armonk NY, US
Antonio Mezzacapo - Westchester NY, US
Richard Chen - Mount Kisco NY, US
Marco Pistoia - Amawalk NY, US
Julia Elizabeth Rice - Sunnyvale CA, US

International Classification:

G16C 10/00
G16C 20/50
G16C 20/90
G06N 10/00
G06F 17/16

Abstract:

Systems and techniques that facilitate precision-preserving qubit reduction based on spatial symmetries in fermionic systems are provided. In one or more embodiments, a symmetry component can generate a diagonalized second quantization representation of a spatial point group symmetry operation. The spatial point group symmetry operation can be associated with a molecule (e.g., a geometrical rotation, reflection, and/or inversion of a physical molecule that results in a new molecular orientation that is substantially the same as the original molecular orientation). In one or more embodiments, a transformation component can convert the diagonalized second quantization representation into a single Pauli string. In one or more embodiments, a tapering component can taper off qubits in a computational quantum algorithm that models properties of the molecule, based on the single Pauli string. Various embodiments can thus leverage geometrical spatial symmetries of a molecule to reduce a number of qubits needed to simulate the molecule.