Neuroevolution in Deep Neural Networks: Current Trends and Future Challenges

A variety of methods have been applied to the architectural configuration and learning or training of artificial deep neural networks (DNN). These methods play a crucial role in the success or failure of the DNN for most problems and applications. Evolutionary Algorithms (EAs) are gaining momentum as a computationally feasible method for the automated optimisation and training of DNNs. Neuroevolution is a term which describes these processes of automated configuration and training of DNNs using EAs. While many works exist in the literature, no comprehensive surveys currently exist focusing exclusively on the strengths and limitations of using neuroevolution approaches in DNNs. Prolonged absence of such surveys can lead to a disjointed and fragmented field preventing DNNs researchers potentially adopting neuroevolutionary methods in their own research, resulting in lost opportunities for improving performance and wider application within real-world deep learning problems. This paper presents a comprehensive survey, discussion and evaluation of the state-of-the-art works on using EAs for architectural configuration and training of DNNs. Based on this survey, the paper highlights the most pertinent current issues and challenges in neuroevolution and identifies multiple promising future research directions.Comment: 20 pages (double column), 2 figures, 3 tables, 157 reference

The Synthesizability of Molecules Proposed by Generative Models

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo molecular generation and optimization, catalyzed by the development of new deep learning approaches. These techniques can suggest novel molecular structures intended to maximize a multi-objective function, e.g., suitability as a therapeutic against a particular target, without relying on brute-force exploration of a chemical space. However, the utility of these approaches is stymied by ignorance of synthesizability. To highlight the severity of this issue, we use a data-driven computer-aided synthesis planning program to quantify how often molecules proposed by state-of-the-art generative models cannot be readily synthesized. Our analysis demonstrates that there are several tasks for which these models generate unrealistic molecular structures despite performing well on popular quantitative benchmarks. Synthetic complexity heuristics can successfully bias generation toward synthetically-tractable chemical space, although doing so necessarily detracts from the primary objective. This analysis suggests that to improve the utility of these models in real discovery workflows, new algorithm development is warranted