Artificial Intelligence Agents for Materials Sciences.

The artificial intelligence (AI) tools based on large-language models may serve as a demonstration that we are reaching a groundbreaking new paradigm in which machines themselves will generate knowledge autonomously. This statement is based on the assumption that the ability to master natural languages is the ultimate frontier for this new paradigm and perhaps an essential step to achieving the so-called general artificial intelligence. Autonomous knowledge generation implies that a machine will be able, for instance, to retrieve and understand the contents of the scientific literature and provide interpretations for existing data, allowing it to propose and address new scientific problems. While one may assume that the continued development of AI tools exploiting large-language models, with more data used for training, may lead these systems to learn autonomously, this learning can be accelerated by devising human-assisted strategies to deal with specific tasks. For example, strategies may be implemented for AI tools to emulate the analysis of multivariate data by human experts or in identifying and explaining patterns in temporal series. In addition to generic AI tools, such as Chat AIs, one may conceive personal AI agents, potentially working together, that are likely to serve end users in the near future. In this perspective paper, we discuss the development of this type of agent, focusing on its architecture and requirements. As a proof-of-concept, we exemplify how such an AI agent could work to assist researchers in materials sciences.

Visualizing and Interacting with Kernelized Data.

Kernel-based methods have experienced a substantial progress in the last years, tuning out an essential mechanism for data classification, clustering and pattern recognition. The effectiveness of kernel-based techniques, though, depends largely on the capability of the underlying kernel to properly embed data in the feature space associated to the kernel. However, visualizing how a kernel embeds the data in a feature space is not so straightforward, as the embedding map and the feature space are implicitly defined by the kernel. In this work, we present a novel technique to visualize the action of a kernel, that is, how the kernel embeds data into a high-dimensional feature space. The proposed methodology relies on a solid mathematical formulation to map kernelized data onto a visual space. Our approach is faster and more accurate than most existing methods while still allowing interactive manipulation of the projection layout, a game-changing trait that other kernel-based projection techniques do not have.