Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena

The recent surge in Generative Artificial Intelligence (AI) has introduced exciting possibilities for computational chemistry. Generative AI methods have made significant progress in sampling molecular structures across chemical species, developing force fields, and speeding up simulations. This Perspective offers a structured overview, beginning with the fundamental theoretical concepts in both Generative AI and computational chemistry. It then covers widely used Generative AI methods, including autoencoders, generative adversarial networks, reinforcement learning, flow models and language models, and highlights their selected applications in diverse areas including force field development, and protein/RNA structure prediction. A key focus is on the challenges these methods face before they become truly predictive, particularly in predicting emergent chemical phenomena. We believe that the ultimate goal of a simulation method or theory is to predict phenomena not seen before, and that Generative AI should be subject to these same standards before it is deemed useful for chemistry. We suggest that to overcome these challenges, future AI models need to integrate core chemical principles, especially from statistical mechanics.

Analysis of Information Flow Through U-Nets

Deep Neural Networks (DNNs) have become ubiquitous in medical image processing and analysis. Among them, U-Nets are very popular in various image segmentation tasks. Yet, little is known about how information flows through these networks and whether they are indeed properly designed for the tasks they are being proposed for. In this paper, we employ information-theoretic tools in order to gain insight into information flow through U-Nets. In particular, we show how mutual information between input/output and an intermediate layer can be a useful tool to understand information flow through various portions of a U-Net, assess its architectural efficiency, and even propose more efficient designs.