International Business Machines Corporation

The Boeing Company

King Abdulaziz City for Science and Technology

The University of Mons-hainaut

Julia Elizabeth Rice

Hans Werner Horn

William Clarence Swope

Peter Martin Schwarz

James L Hedrick

Blake G Fitch

Daniel Joseph Coady

Kazuki Fukushima

Michael C Pitman

Laura Myers Haas

Alan Ronald Bays

Wolfgang Huber

Marco Pistoia

Brian John Cragun

Richard Chen

Antonio Mezzacapo

Hoa Thu Tran

Jay Michael Gambetta

Daniel Sanders

Yu Deng

Phillip Joe Brock

Alshakim Nelson

Stephen Peter Wood

Shaohan Hu

Fares D Alsewailem

Rudy Raymond Harry Putra

Nikolaj Moll

Peng Liu

Sergey Bravyi

Ivano Tavernelli

Panagiotis Barkoutsos

Mario Motta

Tanvi Pradeep Gujarati

Hamid A Almegren

Abdullah M Alabdulrahman

Andreas Kraemer

Olivier Coulembier

Kanav Setia

Systems, computer-implemented methods, and/or computer program products to facilitate reduction of a quantum circuit are provided. A computer-implemented method can comprise performing, by a system operatively coupled to at least one processor, decomposition of an exponential of a first Pauli operator of 1 to n Pauli operators of the quantum circuit, and performing, by the system, a first Clifford transformation of a primary operator of the quantum circuit, where the primary operator can comprise a linear combination of primary Pauli operators, and where the first Clifford transformation can employ a result of the decomposition. Performing the decomposition can comprise decomposing the exponential of the first Pauli operator into a first non-Clifford operator and a first Clifford operator, with the first Clifford operator being employed for the first Clifford transformation. Additional decompositions and respective transformations can be performed iteratively until decomposition of all exponentials of the 1 to n Pauli operators.

Circuit reduction for exponentials of Pauli operators

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.

Precision-preserving qubit reduction based on spatial symmetries in fermionic systems

Systems, computer-implemented methods, and computer program products to facilitate quantum domain computation of classical domain specifications are provided. According to an embodiment, a system can comprise a memory that stores computer executable components and a processor that executes the computer executable components stored in the memory. The computer executable components can comprise an input transformation component that can be adapted to receive one or more types of domain-specific input data corresponding to at least one of a plurality of domains. The input transformation component can transform the one or more types of domain-specific input data to quantum-based input data. The computer executable components can further comprise a circuit generator component that, based on the quantum-based input data, can generate a quantum circuit.

Quantum computations of classical specifications

Methods to form a polymer by ring-opening polymerization include reacting, a mixture comprising a monomer, an accelerator, an initiator, and a catalyst comprising a 1,1,1,3,3,3-hexafluoropropan-2-ol-2-yl group to form the polymer. Also disclosed are polymers including a residual amount of the catalyst in an amount greater than 0 weight percent.

Method of ring-opening polymerization, and related compositions and articles

A salt catalyst comprises an ionic complex of i) a nitrogen base comprising one or more guanidine and/or amidine functional groups, and ii) an oxoacid comprising one or more active acid groups, the active acid groups independently comprising a carbonyl group (C&#x2550;O), sulfoxide group (S&#x2550;O), and/or a phosphonyl group (P&#x2550;O) bonded to one or more active hydroxy groups; wherein a ratio of moles of the active hydroxy groups to moles of the guanidine and/or amidine functional groups is greater than 0 and less than 2.0. The salt catalysts are capable of catalyzing ring opening polymerization of cyclic carbonyl compounds.

Methods of ring opening polymerization and catalysts therefor

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.

Field-based similarity search system and method

Methods, systems, and articles of manufacture for indexing annotations made for a variety of different type (i.e., heterogeneous) data objects are provided. A set of parameters uniquely identifying an annotated data object may be converted to an index comprising a set of index values, each corresponding to a column in a homogeneous index table. In order to accommodate the indexing of heterogeneous data objects, a mapping may be provided for each different type (or classification) of data object that may be annotated, that defines how the identifying parameters of that type will be mapped to the columns of the homogeneous index table.

Heterogeneous multi-level extendable indexing for general purpose annotation systems

A method comprises forming a reaction mixture comprising a terephthalate polyester, a glycol comprising 2 to 5 carbons, and an amidine organocatalyst; and heating the reaction mixture at a temperature of about 120&#xb0; C. or more to depolymerize the terephthalate polyester, thereby forming a terephthalate reaction product comprising a monomeric dihydroxy terephthalate diester; wherein the terephthalate reaction product contains terephthalate oligomers in an amount less than the amount of terephthalate oligomers that would result from i) substituting the amidine organocatalyst with an equimolar amount of a guanidine catalyst and ii) depolymerizing the terephthalate polyester under otherwise identical reaction conditions.

Methods of depolymerizing terephthalate polyesters

A method and apparatus for capturing annotations about database material in a way that allows queries with conditions or predicates on both the database material and the annotations. Database material may be text, computer programs, graphics, audio, spreadsheets, or any other material which may be stored and indexed. Database material may be in one or multiple sources, and annotations may be stored together with the original material or in a separate store. Annotations can be used to capture information such as additional facts about the database material, the opinions and judgments of experts about the database material, and/or links to other related material. Annotations may be captured in a structured form to enhance queryability and semantic interpretation.

System for annotating a data object by creating an interface based on a selected annotation structure

A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

The virtual screening of a database of molecules is based on explicit three-dimensional molecular superpositions. The torsional flexibility of the database molecules is taken fully into account, and an arbitrary number of conformation-dependent molecular features may be considered. A fragmentation-reassembly approach is utilized, which allows for an efficient sampling of the conformational space. A fast clique-based pattern-matching algorithm generates alignments of pairs of adjacent molecular fragments on the (rigid) query molecule that are subsequently reassembled to complete database molecules. Using conventional molecular features (hydrogen bond donors and acceptors, charges, and hydrophobic groups), it is possible to rapidly produce accurate alignments of medium-sized drug-like molecules. Examples with a test database containing a diverse set of 1780 drug-like molecules (including all conformers) show that average query processing times of the order of 0.1 seconds per molecule can be achieved on a PC, depending on the size of the query molecule.

Method of performing three-dimensional molecular superposition and similarity searches in databases of flexible molecules

A generalized axiomatic definition of information-theoretic similarity is provided for taxonomies that are structured as directed acyclic graph form which multiple terns may be used to describe an object. The definition is adaptable in the presence of ambiguity, as introduced by an evolving taxonomy or classifiers with imperfect knowledge, and two new similarity measures are introduced based on the definitions. A pragmatic implementation is also provided for similarity measures that arc tightly integrated with an object-relational database and scales to large taxonomies and large datasets.

Computer-based method for finding similar objects using a taxonomy

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Sunnyvale, CA, United States of America

Julia Elizabeth Rice