Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature

Automated knowledge extraction from scientific literature can potentially accelerate materials discovery. We have investigated an approach for extracting synthesis protocols for reticular materials from scientific literature using large language models (LLMs). To that end, we introduce a Knowledge Extraction Pipeline (KEP) that automatizes LLM-assisted paragraph classification and information extraction. By applying prompt engineering with in-context learning (ICL) to a set of open-source LLMs, we demonstrate that LLMs can retrieve chemical information from PDF documents, without the need for fine-tuning or training and at a reduced risk of hallucination. By comparing the performance of five open-source families of LLMs in both paragraph classification and information extraction tasks, we observe excellent model performance even if only few example paragraphs are included in the ICL prompts. The results show the potential of the KEP approach for reducing human annotations and data curation efforts in automated scientific knowledge extraction.

Graph-based Neural Modules to Inspect Attention-based Architectures: A Position Paper

Encoder-decoder architectures are prominent building blocks of state-of-the-art solutions for tasks across multiple fields where deep learning (DL) or foundation models play a key role. Although there is a growing community working on the provision of interpretation for DL models as well as considerable work in the neuro-symbolic community seeking to integrate symbolic representations and DL, many open questions remain around the need for better tools for visualization of the inner workings of DL architectures. In particular, encoder-decoder models offer an exciting opportunity for visualization and editing by humans of the knowledge implicitly represented in model weights. In this work, we explore ways to create an abstraction for segments of the network as a two-way graph-based representation. Changes to this graph structure should be reflected directly in the underlying tensor representations. Such two-way graph representation enables new neuro-symbolic systems by leveraging the pattern recognition capabilities of the encoder-decoder along with symbolic reasoning carried out on the graphs. The approach is expected to produce new ways of interacting with DL models but also to improve performance as a result of the combination of learning and reasoning capabilities.