Béatrice Duval

Jules Leguy, Thomas Cauchy, Beatrice Duval et al.

AI-assisted molecular optimization is a very active research field as it is expected to provide the next-generation drugs and molecular materials. An important difficulty is that the properties to be optimized rely on costly evaluations. Machine learning methods are investigated with success to predict these properties, but show generalization issues on less known areas of the chemical space. We propose here a surrogate-based black box optimization method, to tackle jointly the optimization and machine learning problems. It consists in optimizing the expected improvement of the surrogate of a molecular property using an evolutionary algorithm. The surrogate is defined as a Gaussian Process Regression (GPR) model, learned on a relevant area of the search space with respect to the property to be optimized. We show that our approach can successfully optimize a costly property of interest much faster than a purely metaheuristic approach.

Yangming Zhou, Jin-Kao Hao, Béatrice Duval

Grouping problems aim to partition a set of items into multiple mutually disjoint subsets according to some specific criterion and constraints. Grouping problems cover a large class of important combinatorial optimization problems that are generally computationally difficult. In this paper, we propose a general solution approach for grouping problems, i.e., reinforcement learning based local search (RLS), which combines reinforcement learning techniques with descent-based local search. The viability of the proposed approach is verified on a well-known representative grouping problem (graph coloring) where a very simple descent-based coloring algorithm is applied. Experimental studies on popular DIMACS and COLOR02 benchmark graphs indicate that RLS achieves competitive performances compared to a number of well-known coloring algorithms.