7 research outputs found
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Automatic Analysis and Validation of the Chemical Literature
ThesisMethods to automatically extract and validate data from the chemical literature in legacy formats to machine-understandable forms are examined. The work focuses of three types of data: analytical data reported in articles, computational chemistry output files and crystallographic information files (CIFs). It is shown that machines are capable of reading and extracting analytical data from the current legacy formats with high recall and precision. Regular expressions cannot identify chemical names with high precision or recall but non-deterministic methods perform significantly better. The lack of machine-understandable connection tables in the literature has been identified as the major issue preventing molecule-based data-driven science being performed in the area. The extraction of data from computational chemistry output files using parser-like approaches is shown to be not generally possible although such methods work well for input files. A hierarchical regular expression based approach can parse > 99:9% of the output files correctly although significant human input is required to prepare the templates. CIFs may be parsed with extremely high recall and precision, contain connection tables and the data is of high quality. The comparison of bond lengths calculated by two computational chemistry programs show good agreement in general but structures containing specific moieties cause discrepancies. An initial protocol for the high-throughput geometry optimisation of molecules extracted from the CIFs is presented and the refinement of this protocol is discussed. Differences in bond length between calculated and experimentally determined values from the CIFs of less than 0.03 Angstrom are shown to be expected by random error. The final protocol is used to find high-quality structures from crystallography which can be reused for further science.Unilever Centre for Molecular Science Informatic
Mathematical linguistics
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LIPIcs, Volume 261, ICALP 2023, Complete Volume
LIPIcs, Volume 261, ICALP 2023, Complete Volum
Proceedings of the 21st Conference on Formal Methods in Computer-Aided Design – FMCAD 2021
The Conference on Formal Methods in Computer-Aided Design (FMCAD) is an annual conference on the theory and applications of formal methods in hardware and system verification. FMCAD provides a leading forum to researchers in academia and industry for presenting and discussing groundbreaking methods, technologies, theoretical results, and tools for reasoning formally about computing systems. FMCAD covers formal aspects of computer-aided system design including verification, specification, synthesis, and testing
DNA Chemical Reaction Network Design Synthesis and Compilation
The advantages of biomolecular computing include 1) the ability to interface with, monitor, and intelligently protect and maintain the functionality of living systems, 2) the ability to create computational devices with minimal energy needs and hazardous waste production during manufacture and lifecycle, 3) the ability to store large amounts of information for extremely long time periods, and 4) the ability to create computation analogous to human brain function. To realize these advantages over electronics, biomolecular computing is at a watershed moment in its evolution. Computing with entire molecules presents different challenges and requirements than computing just with electric charge. These challenges have led to ad-hoc design and programming methods with high development costs and limited device performance. At the present time, device building entails complete low-level detail immersion. We address these shortcomings by creation of a systems engineering process for building and programming DNA-based computing devices. Contributions of this thesis include numeric abstractions for nucleic acid sequence and secondary structure, and a set of algorithms which employ these abstractions. The abstractions and algorithms have been implemented into three artifacts: DNADL, a design description language; Pyxis, a molecular compiler and design toolset; and KCA, a simulation of DNA kinetics using a cellular automaton discretization. Our methods are applicable to other DNA nanotechnology constructions and may serve in the development of a full DNA computing model