Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali et al. · cambridge
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.
Convolutional Neural Networks(CNNs) has achieved remarkable performance breakthrough in Euclidean structure data. Recently, aggregation-transformation based Graph Neural networks(GNNs) gradually produce a powerful performance on non-Euclidean data. In this paper, we propose a cross-correlation based graph convolution method allowing to naturally generalize CNNs to non-Euclidean domains and inherit the excellent natures of CNNs, such as local filters, parameter sharing, flexible receptive field, etc. Meanwhile, it leverages dynamically generated convolution kernel and cross-correlation operators to address the shortcomings of prior methods based on aggregation-transformation or their approximations. Our method has achieved or matched popular state-of-the-art results across three established graph benchmarks: the Cora, Citeseer, and Pubmed citation network datasets.