Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-
used in various disciplines. In the past decades, nearly all ab initio MD and machine …

Strong scaling of long-range electrostatic force computation, which is a central concern of
long timescale molecular dynamics simulations, is challenging for CPUs and GPUs due to …

Artificial intelligence (AI)-based drug discovery has not yet completely addressed the
numerous and varied challenges posed by the inherent complexities and demands of …

Unleashing the full potential of FPGAs as offload devices requires Host-FPGA connectivity
that is reliable, robust, and uniform; and that implements (at least) a required set of features …

Long timescale Molecular Dynamics (MD) simulation of small molecules is crucial in drug
design and basic science. To accelerate a small data set that is executed for a large number …

The computation of electron repulsion integrals (ERIs) is a key component for quantum
chemical methods. The intensive computation and bandwidth demand for ERI evaluation …

Communication capabilities of FPGAs, combined with programmability in hardware
(reconfigurable logic) and software (soft-processors), often provide FPGAs a competitive …

Molecular Dynamics (MD) is a computer simulation technique that executes iteratively over
discrete, infinitesimal time intervals. It has been a widely utilized application in the fields of …

Abstract Machine learning has evolved significantly recently and has penetrated every
aspect of science, technology, and daily life. As application prediction demands higher …

Abstract Field Programmable Gate Arrays (FPGAs) can fulfill many critical and contrasting
roles in modern computing due to their combination of powerful computing and …