Design and Simulation of a Multilayer Chemical Neural Network That Learns via Backpropagation

Abstract The design and implementation of adaptive chemical reaction networks, capable of adjusting their behavior over time in response to experience, is a key goal for the fields of molecular computing and DNA nanotechnology. Mainstream machine learning research offers powerful tools for implementing learning behavior that could one day be realized in a wet chemistry system. Here we develop an abstract chemical reaction network model that implements the backpropagation learning algorithm for a feedforward neural network whose nodes employ the nonlinear “leaky rectified linear unit” transfer function. Our network directly implements the mathematics behind this well-studied learning algorithm, and we demonstrate its capabilities by training the system to learn a linearly inseparable decision surface, specifically, the XOR logic function. We show that this simulation quantitatively follows the definition of the underlying algorithm. To implement this system, we also report ProBioSim, a simulator that enables arbitrary training protocols for simulated chemical reaction networks to be straightforwardly defined using constructs from the host programming language. This work thus provides new insight into the capabilities of learning chemical reaction networks and also develops new computational tools to simulate their behavior, which could be applied in the design and implementations of adaptive artificial life.