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Aug 13

Systematic Relational Reasoning With Epistemic Graph Neural Networks

Developing models that can learn to reason is a notoriously challenging problem. We focus on reasoning in relational domains, where the use of Graph Neural Networks (GNNs) seems like a natural choice. However, previous work has shown that regular GNNs lack the ability to systematically generalize from training examples on test graphs requiring longer inference chains, which fundamentally limits their reasoning abilities. A common solution relies on neuro-symbolic methods that systematically reason by learning rules, but their scalability is often limited and they tend to make unrealistically strong assumptions, e.g.\ that the answer can always be inferred from a single relational path. We propose the Epistemic GNN (EpiGNN), a novel parameter-efficient and scalable GNN architecture with an epistemic inductive bias for systematic reasoning. Node embeddings in EpiGNNs are treated as epistemic states, and message passing is implemented accordingly. We show that EpiGNNs achieve state-of-the-art results on link prediction tasks that require systematic reasoning. Furthermore, for inductive knowledge graph completion, EpiGNNs rival the performance of state-of-the-art specialized approaches. Finally, we introduce two new benchmarks that go beyond standard relational reasoning by requiring the aggregation of information from multiple paths. Here, existing neuro-symbolic approaches fail, yet EpiGNNs learn to reason accurately. Code and datasets are available at https://github.com/erg0dic/gnn-sg.

  • 2 authors
·
Jul 24, 2024

CollabStory: Multi-LLM Collaborative Story Generation and Authorship Analysis

The rise of unifying frameworks that enable seamless interoperability of Large Language Models (LLMs) has made LLM-LLM collaboration for open-ended tasks a possibility. Despite this, there have not been efforts to explore such collaborative writing. We take the next step beyond human-LLM collaboration to explore this multi-LLM scenario by generating the first exclusively LLM-generated collaborative stories dataset called CollabStory. We focus on single-author (N=1) to multi-author (up to N=5) scenarios, where multiple LLMs co-author stories. We generate over 32k stories using open-source instruction-tuned LLMs. Further, we take inspiration from the PAN tasks that have set the standard for human-human multi-author writing tasks and analysis. We extend their authorship-related tasks for multi-LLM settings and present baselines for LLM-LLM collaboration. We find that current baselines are not able to handle this emerging scenario. Thus, CollabStory is a resource that could help propel an understanding as well as the development of techniques to discern the use of multiple LLMs. This is crucial to study in the context of writing tasks since LLM-LLM collaboration could potentially overwhelm ongoing challenges related to plagiarism detection, credit assignment, maintaining academic integrity in educational settings, and addressing copyright infringement concerns. We make our dataset and code available at \url{https://github.com/saranya-venkatraman/multi_llm_story_writing}.

  • 3 authors
·
Jun 18, 2024

EMBL AI Librarian: Life-Sciences Knowledge Layer for AI Agents

The web is increasingly accessed by AI agents rather than humans. Every agent needs knowledge, especially in the life-sciences, where agentic pipelines are growing fast. Access to the literature is a crucial part of that need, and resources such as Europe PMC, with over 40M indexed records, are widely used to meet it. Yet these resources were not built for AI agents: they take keywords and complex syntax and return whole papers, so every agent must learn the syntax, issue several searches, and read full papers to find the evidence it needs. We introduce EMBL AI Librarian, a knowledge layer that upgrades the Europe PMC interface for AI agents: an agent asks in natural language and receives evidence that answers it. A single LLM orchestrates the whole knowledge retrieval process: it plans complementary subqueries executed by the live Europe PMC search engine, then reads the selected papers and locates the relevant evidence. We evaluate Librarian across four benchmarks: literature synthesis, claim verification, open-domain question answering, and downstream biology tasks such as protocol questions and sequence manipulation. On ScholarQABench, Librarian improves Citation F1 by more than 16 points over strong recently published baselines. Used as the retrieval layer of an existing claim-verification pipeline, it increases agreement with expert consensus; and on the open-form LitQA2 benchmark, a GPT-5.4 agent scores about 8 points higher when grounded in Librarian than with web search. Overall, our results show that equipping life-science agents with the Librarian knowledge layer improves performance across a range of tasks. We release our code publicly at https://github.com/petroni-lab/librarian

FLAME 3 Dataset: Unleashing the Power of Radiometric Thermal UAV Imagery for Wildfire Management

The increasing accessibility of radiometric thermal imaging sensors for unmanned aerial vehicles (UAVs) offers significant potential for advancing AI-driven aerial wildfire management. Radiometric imaging provides per-pixel temperature estimates, a valuable improvement over non-radiometric data that requires irradiance measurements to be converted into visible images using RGB color palettes. Despite its benefits, this technology has been underutilized largely due to a lack of available data for researchers. This study addresses this gap by introducing methods for collecting and processing synchronized visual spectrum and radiometric thermal imagery using UAVs at prescribed fires. The included imagery processing pipeline drastically simplifies and partially automates each step from data collection to neural network input. Further, we present the FLAME 3 dataset, the first comprehensive collection of side-by-side visual spectrum and radiometric thermal imagery of wildland fires. Building on our previous FLAME 1 and FLAME 2 datasets, FLAME 3 includes radiometric thermal Tag Image File Format (TIFFs) and nadir thermal plots, providing a new data type and collection method. This dataset aims to spur a new generation of machine learning models utilizing radiometric thermal imagery, potentially trivializing tasks such as aerial wildfire detection, segmentation, and assessment. A single-burn subset of FLAME 3 for computer vision applications is available on Kaggle with the full 6 burn set available to readers upon request.

  • 9 authors
·
Dec 2, 2024

Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models

The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap between what AI-accelerated computational models predict and what experimental studies produce. To make progress, large and diverse experimental datasets are needed that are reproducible and tested at industrially-relevant conditions. We address these needs by utilizing a comprehensive high-throughput characterization and experimental pipeline to create the Open Catalyst Experiments 2024 (OCX24) dataset. The dataset contains 572 samples synthesized using both wet and dry methods with X-ray fluorescence and X-ray diffraction characterization. We prepared 441 gas diffusion electrodes, including replicates, and evaluated them using zero-gap electrolysis for carbon dioxide reduction (CO_2RR) and hydrogen evolution reactions (HER) at current densities up to 300 mA/cm^2. To find correlations with experimental outcomes and to perform computational screens, DFT-verified adsorption energies for six adsorbates were calculated on sim20,000 inorganic materials requiring 685 million AI-accelerated relaxations. Remarkably from this large set of materials, a data driven Sabatier volcano independently identified Pt as being a top candidate for HER without having any experimental measurements on Pt or Pt-alloy samples. We anticipate the availability of experimental data generated specifically for AI training, such as OCX24, will significantly improve the utility of computational models in selecting materials for experimental screening.

  • 20 authors
·
Nov 17, 2024