Chaïmaâ Touhami

Gaelle Milon-Harnois, Chaimaa Touhami, Nicolas Gutowski et al.

The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the EvoMol evolutionary algorithm that integrates reinforcement learning to guide molecular mutations based on local structural context. By leveraging Extended Connectivity Fingerprints (ECFPs), EvoMol-RL learns context-aware mutation policies that prioritize chemically plausible transformations. This approach significantly improves the generation of valid and realistic molecules, reducing the frequency of structural artifacts and enhancing optimization performance. The results demonstrate that EvoMol-RL consistently outperforms its baseline in molecular pre-filtering realism. These results emphasize the effectiveness of combining reinforcement learning with molecular fingerprints to generate chemically relevant molecular structures.

Mohamed Salim Amri Sakhri, Adrien Goëffon, Olivier Goudet et al.

This paper explores a novel approach aimed at overcoming existing challenges in the realm of local search algorithms. Our aim is to improve the decision process that takes place within a local search algorithm so as to make the best possible transitions in the neighborhood at each iteration. To improve this process, we propose to use a neural network that has the same input information as conventional local search algorithms. In this paper, which is an extension of the work presented at EvoCOP2024, we investigate different ways of representing this information so as to make the algorithm as efficient as possible but also robust to monotonic transformations of the problem objective function. To assess the efficiency of this approach, we develop an experimental setup centered around NK landscape problems, offering the flexibility to adjust problem size and ruggedness. This approach offers a promising avenue for the emergence of new local search algorithms and the improvement of their problem-solving capabilities for black-box problems. The last version of this article is published in the journal SN Computer Science (Springer).