Efficient discovery and production of new molecules is essential to realize capabilities across the DoD, from simulants and medicines essential to counter emerging threats, to coatings, dyes and specialty fuels needed for advanced performance. Current approaches to develop molecules for a given application are intuition-driven, mired in slow iterative design/test cycles and ultimately limited by the specific molecular expertise of the chemist, bottlenecks in the synthesis of candidates, and the pace of by-hand validation and optimization of these candidates.
DARPA's Accelerated Molecular Discovery (AMD) program is developing new, systematic approaches that increase the pace of discovery and optimization of high-performance molecules. Specifically, performers are developing closed-loop systems that exploit, build and integrate tools for: 1) extracting existing data from databases and text; 2) executing autonomous experimental measurement and optimization; and 3) incorporating computational approaches to develop physics-based representations and predictive tools. AMD systems will provide a comprehensive computational and experimental means to design, discover, validate and optimize new molecules, iteratively and actively learning to more efficiently and effectively discover molecules that enhance performance in applications relevant to national security.
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