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DOE OSTI · 2544987

ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks

Bohm Agostini, Nicolas [BATTELLE (PACIFIC NW LAB)]·Johnson, Connah G. [BATTELLE (PACIFIC NW LAB)]·Cannon, William C. [BATTELLE (PACIFIC NW LAB)]·Tumeo, Antonino [BATTELLE (PACIFIC NW LAB)]
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Abstract

The acceleration of scientific computation, data analytics, and artificial intelligence is driving a surge in computational requirements. Yet, state-of-the-art high-performance computing systems are approaching physical limitations that impede further significant improvements in energy efficiency. As we move towards post-exascale computing systems, innovative approaches are necessary to overcome this barrier in power consumption. Novel analog and hybrid digital-analog architectures hold promise for enhancing energy efficiency by several orders of magnitude. Biochemical computation stands out among the various solutions being explored due to its potential to enable new classes of devices with immense computational capabilities. These devices can capitalize on the inherent efficacy of biological cells in solving optimization problems and are scalable through increasing reaction system size or vessel capacity, potentially satisfying scientific computing's high-performance requirements. Nonetheless, several theoretical and practical limitations persist, including problem formulation and mapping to chemical reaction networks (CRNs) and implementation of actual CRN devices. In this paper, we propose a framework for biochemical computation using systems chemistry. We present the initial components of our approach: an abstract chemical reaction dialect implemented as a multi-level intermediate representation (MLIR) compiler extension and a pathway to represent mathematical problems with CRNs. To showcase the potential of this approach, we emulate a simplified chemical reservoir device. This work lays the groundwork for leveraging chemistry's computing potential in creating energy-efficient, high-performance computing systems tailored to contemporary computational needs.

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Bohm Agostini, Nicolas [BATTELLE (PACIFIC NW LAB)], Johnson, Connah G. [BATTELLE (PACIFIC NW LAB)], Cannon, William C. [BATTELLE (PACIFIC NW LAB)], Tumeo, Antonino [BATTELLE (PACIFIC NW LAB)]. 2025-03-04. ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks. https://doi.org/10.1145/3658617.3703315

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