Roger Guimerà

Manuel Ruiz-Botella, Marta Sales-Pardo, Roger Guimerà

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here we introduce CoCoGraph, a collaborative and constrained graph diffusion model capable of generating molecules that are guaranteed to be chemically valid. Thanks to the constraints built into the model and to the collaborative mechanism, CoCoGraph outperforms state-of-the-art approaches on standard benchmarks while requiring up to an order of magnitude fewer parameters. Analysis of 36 chemical properties also demonstrates that CoCoGraph generates molecules with distributions more closely matching real molecules than current models. Leveraging the model's efficiency, we created a database of 8.2M million synthetically generated molecules and conducted a Turing-like test with organic chemistry experts to further assess the plausibility of the generated molecules, and potential biases and limitations of CoCoGraph.

Toni Vallès-Català, Tiago P. Peixoto, Roger Guimerà et al.

A principled approach to understand network structures is to formulate generative models. Given a collection of models, however, an outstanding key task is to determine which one provides a more accurate description of the network at hand, discounting statistical fluctuations. This problem can be approached using two principled criteria that at first may seem equivalent: selecting the most plausible model in terms of its posterior probability; or selecting the model with the highest predictive performance in terms of identifying missing links. Here we show that while these two approaches yield consistent results in most of cases, there are also notable instances where they do not, that is, where the most plausible model is not the most predictive. We show that in the latter case the improvement of predictive performance can in fact lead to overfitting both in artificial and empirical settings. Furthermore, we show that, in general, the predictive performance is higher when we average over collections of models that are individually less plausible, than when we consider only the single most plausible model.