Using Stochastic Computing for Virtual Screening Acceleration

Abstract

Stochastic computing is an emerging scientific field pushed by the need for developing high-performance artificial intelligence systems in hardware to quickly solve complex data processing problems. This is the case of virtual screening, a computational task aimed at searching across huge molecular databases for new drug leads. In this work, we show a classification framework in which molecules are described by an energy-based vector. This vector is then processed by an ultra-fast artificial neural network implemented through FPGA by using stochastic computing techniques. Compared to other previously published virtual screening methods, this proposal provides similar or higher accuracy, while it improves processing speed by about two or three orders of magnitude.