Accurate protein-protein interaction (PPI) prediction is central to functional genomics, disease mechanism discovery, and drug development. A difficult setting arises when candidate interactions include proteins that have no observed PPI edges during training, where models relying on network topology alone often lose useful context. This paper presents \method, a multimodal representation framework for cold-start PPI prediction. \method\ combines region-aware protein sequence encoding with four protein-centered biomedical knowledge graphs, including protein-drug, protein-disease, protein-miRNA, and protein-lncRNA associations. The sequence branch extracts contextual representations from structurally informed sequence regions, while graph attention encoders learn modality-specific protein embeddings from sparse biomedical associations. A bridge reconstruction objective regularizes graph learning by recovering shared protein-entity associations, and a pair-level gating module adaptively integrates sequence and graph evidence for each candidate protein pair. Experiments on two benchmark datasets under novel-old and novel-novel cold-start settings show that \method\ consistently outperforms competitive sequence, network, and knowledge-graph baselines across ACC, F1, AUC, AUPR, and MCC.
https://arxiv.org/abs/2607.01627
Large language models have recently been explored for scientific hypothesis generation, but most prior work relies on unstructured literature and free-form textual claims. We present a pipeline for Earth observation that grounds hypothesis generation directly in the NASA Earth Observation Knowledge Graph. A heterogeneous graph neural network trained on historical co-usage relations ranks candidate dataset pairings, and a three-agent LLM pipeline filters, generates, and evaluates structured research hypotheses. Applied to 1,475 NASA datasets, the system produces 160 hypotheses spanning multiple Earth-science domains, including ecohydrology, glaciology, aerosol--cloud interactions, vegetation phenology, and stratospheric chemistry. Model-predicted novel dataset pairings are rated nearly as plausible as held-out real co-usages from the literature, indicating that the pipeline surfaces scientifically coherent yet unexplored combinations. A 2*2*2 factorial experiment across GPT-5.2 and Claude Sonnet 4.6 shows that hypothesis rankings remain stable, while absolute scores depend strongly on judge identity, highlighting limitations of single-judge LLM evaluation.
https://arxiv.org/abs/2607.01584
Financial markets evolve in response to real-world events reported in news, yet these drivers often remain implicit in text. To better explain market dynamics, event-market relations must be explicitly modeled through factual, company-centric, and environment-aware knowledge graphs. We present FinKG-News, a framework that automatically constructs such graphs by extracting news events as anchors linked to companies. Using FinKG-News as grounded evidence that integrates events, news, and company data, we develop an in-context learning architecture for credit risk report generation across three core financial dimensions. Automatic and human evaluations show that automated hallucination detection and quality assessment remain unreliable, making expert judgment indispensable. Our approach consistently outperforms baselines, improving quality by 19%-34% while reducing hallucinations. The source code and project resources are publicly available at: this https URL.
https://arxiv.org/abs/2607.01023
Current molecular generation benchmarks emphasize task complexity, molecule novelty, and property alignment; they largely overlook a critical concern: the potential safety risks of AI-generated molecules. In practice, many generative models may produce molecules with toxic, reactive, or otherwise hazardous characteristics - posing hidden dangers that remain insufficiently addressed. To address this gap, we introduce MolSafeEval, a benchmark dedicated to evaluating and analyzing the safety risks of molecular generation. Unlike prior approaches that rely on narrow toxicity predictors, MolSafeEval integrates heterogeneous safety knowledge - ranging from toxicological databases to hazard rules - into a structured molecular safety knowledge graph. This graph serves as a foundation for large language model-based reasoning, enabling systematic detection and explanation of unsafe features in generated compounds. We further categorize molecular generative models into four representative task types - unconditional generation, property optimization, target protein-based design, and text-based generation - and provide standardized datasets and safety evaluation protocols for each. By systematically revealing the safety vulnerabilities of current generative approaches, MolSafeEval offers a new lens for benchmarking molecular models and provides essential guidance toward safer, more trustworthy molecular design.
https://arxiv.org/abs/2607.00464
Agentic large language models (LLMs) deployed in fact-sensitive applications such as customer support must simultaneously preserve factual correctness and generate responses in a controllable stylistic register. Activation steering enables fine-tuning-free style control by perturbing hidden representations, but it lacks an explicit mechanism for distinguishing verifiable facts from stylistic content, leading to semantic leakage. We address this challenge through \emph{Defactualize-Steer-Rehydrate} (DSR), a knowledge-engineering framework that integrates a typed, salience-weighted knowledge graph (KG) with activation steering. DSR extracts salient entities using a layered regex or NER or lexical-classifier pipeline, replaces them with typed placeholders prior to steering, and deterministically restores verified values through salience-guided rehydration after generation. DSR is evaluated across six LLaMA-family models (1B--13B parameters) on 600 A2A-generated customer-support cases (1,200 generations), with a dedicated KG ablation study. DSR significantly increases verified-entity recovery relative to a steering-only baseline (Cohen's $d=0.225$, $p_{\text{Bonf}}=1.0\times10^{-4}$), though the absolute recovery rate remains modest, while preserving effective style control across diverse model families. Layer-wise separability and steering-strength diagnostics further show previously unexplored interactions between representation-level steering and factual grounding. hese results demonstrate that explicit knowledge engineering can systematically enhance trustworthy, controllable, and reproducible generative AI without requiring model fine-tuning. Code, cached steering vectors, and evaluation scripts are publicly released to support reproducibility.\footnote{this https URL}
https://arxiv.org/abs/2608.20393
Engineering specifications such as interlocks, alarm rationalization tables, and cause-and-effect (C&E) matrices remain central to process control and safety, yet their creation is still predominantly manual, document-driven, and prone to inconsistency. This paper presents a semantic-AI framework that automates the generation of C&E logic by combining a knowledge graph (KG) with a constrained large language model (LLM) layer. The KG builds on an established modular alignment ontology to represent process structure, operating modes, faults, symptoms, causes, and mitigation actions in a machine-interpretable form. The LLM then transforms this information into operator-ready safety narratives and Semantic Web Rule Language (SWRL) rules under strict ontology and vocabulary constraints, grounding the generated artifacts in the underlying semantic model. The workflow is demonstrated on a modular process plant, showing how engineering semantics, diagnostic relations, and machine-verifiable specifications can be generated from a unified knowledge representation with reduced manual effort.
https://arxiv.org/abs/2606.31614
In the evolving threat landscape, adversaries exploit software vulnerabilities to launch sophisticated attacks, challenging traditional defenses. Although databases like CVE and NVD provide detailed technical information, they often lack links to attacker behaviors such as tactics and techniques, limiting effective threat interpretation and response. This work bridges this gap by connecting vulnerabilities with behavioral patterns from the MITRE ATT&CK framework. We construct a CVE-TTP Knowledge Graph that links CVEs to tactics and techniques using classification and relation extraction. Transformer-based models are developed for behavior identification, with CySecBERT achieving macro F1-scores of 87.71% (techniques) and 96.16% (tactics). Also, we created an annotated dataset with 24,820 entities and 43,608 relations for entity and relation extraction. The pipeline-based approach achieves macro F1-scores of 0.86 (entity extraction) and 0.99 (relation extraction), while a span-based joint model achieves 0.78. These outputs are integrated into a Neo4j-based Cyber Threat Knowledge Graph, enabling structured visualization of vulnerabilities.
https://arxiv.org/abs/2606.31557
Getting accurate, grounded answers out of large enterprise document repositories is a difficult problem. Dense vector retrieval alone frequently performs poorly on queries that mix technical terminology, vendor-specific acronyms, or require reasoning across several non-adjacent sections. DocuSearch was built to address exactly this gap - an offline, multi-agent document intelligence system developed and evaluated in a production telecom network operations environment. Rather than relying on a single retrieval signal, DocuSearch pulls together three complementary sources of evidence: semantic search over a Qdrant vector store using BGE-Large embeddings, BM25 full text search over an SQLite FTS5 index, and Knowledge Graph neighbour expansion from a structured edge table. These three ranked lists are merged through Reciprocal Rank Fusion with signal weights of 0.50 for vector search, 0.35 for BM25, and 0.15 for the knowledge graph, using a smoothing constant of 60 to stabilize scores. A cross-encoder then reranks the fused list, and Maximal Marginal Relevance with a balance factor of 0.65 prunes results for relevance and diversity. What makes DocuSearch distinctive is a per-chunk evaluation loop treating each chunk as its own mini-retrieval problem: an LLM decides whether the chunk needs more context, whether it fully answers the query, and whether the answer is grounded in retrieved text. Ungrounded answers are not returned; the system falls back to a multi-chunk merge instead. On a telecom corpus, DocuSearch reaches Precision@10 of 0.69, Recall@10 of 0.79, and a grounding rate of 89.6% - gains of 15, 16, and 18.4 percentage points over a dense-only RAG baseline. Index Terms: retrieval-augmented generation, knowledge graph, reciprocal rank fusion, enterprise document search, agentic evaluation, BM25, cross-encoder reranking, on-premise deployment, LangGraph, telecom AI.
https://arxiv.org/abs/2609.01617
Acquiring comprehensive cross-domain biomedical profiles is often costly and time-consuming, resulting in severe data scarcity in medical research. To address this challenge, we propose MedKGTab, a knowledge-injected framework specifically engineered for cross-domain feature expansion in tabular medical data. MedKGTab seeks to infer uncollected biomedical features from available ones by exploiting their inherent statistical dependencies and established medical correlations. By employing a row-column dual-attention mechanism, MedKGTab operates directly on raw structured tabular data, inherently capturing exact numerical distributions without the structural loss caused by tokenization. Crucially, MedKGTab integrates data-driven statistical priors with the SPOKE biomedical knowledge graph, achieving an optimal synergy between the data and knowledge channels. Within this synergy, the representations derived from the data channel are modulated by the injected biomedical knowledge, ensuring the final generated data are grounded in empirical medical research. Experimental results demonstrate that MedKGTab achieves high data fidelity and realistic data representation in cross-domain feature expansion. It outperforms both SOTA medical large models (e.g., Baichuan M3-plus) and specialized tabular models designed for medical data generation. Furthermore, MedKGTab consistently delivers superior performance across various data generation scenarios, whether inferring missing features within the same dataset or generalizing across different medical cohorts.
https://arxiv.org/abs/2606.31171
Tabular foundation models have advanced deep learning for tabular data by delivering strong default performance across many small and medium tasks. Yet in niche domains, where data is scarce, high-dimensional, and shifted from the pretraining distribution, they may still fail to outperform carefully designed domain-specific methods. Many such domains also provide curated relational knowledge in the form of knowledge graphs and knowledge banks, but how to use this knowledge to improve and steer \textit{small} specialist tabular foundation models remains unclear. We address this problem through \textbf{Know}ledge-informed fine-tuning of \textbf{s}mall \textbf{T}abular \textbf{F}oundation \textbf{M}odels (\modelname). Specifically, we study nanoscale TabPFN- and TabICL-style variants, pretrained under controlled synthetic prior families and adapted using two complementary mechanisms: structural attention priors derived from knowledge graphs and parameter-efficient low-rank updates. We show that injecting domain-specific structural knowledge during fine-tuning yields meaningful gains over vanilla variants in specialist settings, whereas gains on general-domain tasks are marginal. We further observe that continual fine-tuning of frontier models can trigger collapse of pretrained knowledge and mechanisms.
https://arxiv.org/abs/2606.30258
Knowledge graphs can guide large language models (LLMs) reasoning, but the graph seen by a system is usually a retrieved, linked, temporally scoped, and incomplete evidence state rather than a complete account of truth. We develop a theoretical perspective on grounding observable LLM trajectories under such incomplete graph this http URL evidence state induces entity anchors, typed relation residuals, path energies, and support regions, while the language model supplies a prior over candidate trajectories. We show that, under open-world incompleteness, no hard rule based only on the observed state can both reject every false unsupported trajectory and retain every true-but-unobserved this http URL then characterize soft grounding as a KL-regularized deformation of the LLM prior: finite slack preserves support for unsupported but non-contradicted trajectories, whereas hard conditioning appears as an infinite-penalty this http URL framework also yields stability bounds under evidence perturbations and clarifies the constraint regimes appropriate for GraphRAG, KGQA, graph agents, constrained decoding, and faithful generation. The claims are evidence-relative: KG compatibility is treated as declared support, not factual truth.
https://arxiv.org/abs/2606.30247
Retrieval-augmented generation built on knowledge graphs (Graph RAG) outperforms flat passage retrieval on multi-hop question answering by leveraging graph structure. In most existing systems, however, the question only sets the seed nodes; the subsequent traversal becomes "query-blind", depending solely on the graph structure. The exception is QAFD-RAG, which implements query-aware traversal via a flow-diffusion solver with combined edge re-weighting. This architecture requires loading the full graph into Python memory and an iterative solver with a variable number of iterations complicating integration with the graph database. We propose a spreading-activation method that achieves the same query-aware traversal with a single per-step semantic gate: the step weight is the cosine similarity between the candidate entity's description and the question, and the number of iterations is fixed. The whole retrieval procedure - seed mapping, propagation, top-K selection and context assembly - is expressed as a single Cypher query executed in one round-trip to Neo4j; the graph never leaves the database. On MuSiQue our method matches QAFD-RAG by exact match (32.80 vs 33.50) and outperforms the strongest purely-structural baseline in our comparison, HippoRAG, by 5.3 EM and 3.4 F1; on 2WikiMultiHopQA HippoRAG and QAFD-RAG retain an advantage due to their phrase-node architectures. An ablation with the gate disabled confirms that the gate is the source of a simultaneous F1 gain of 3.6 to 7.4 points and a retrieval-latency reduction by a factor of 1.5 to 4.9.
https://arxiv.org/abs/2606.30133
Retrieval-Augmented Generation (RAG) mitigates hallucinations in Large Language Models (LLMs) by grounding the generation process on external knowledge. However, standard RAG approaches struggle with multi-hop reasoning. While recent graph-based RAG methods improve the retrieval of interconnected chunks, they often rely on computationally expensive and error-prone LLM-based extraction pipelines. To address these issues, we propose TIGRAG (Token-Induced GraphRAG), an efficient graph-augmented RAG framework based on a token co-occurrence Knowledge Graph. TIGRAG directly models topological relationships between tokens using sliding-window co-occurrence statistics, thus enabling scalable graph construction. During inference, it combines graph-based semantic expansion and neural reranking to retrieve interconnected evidence for multi-hop reasoning. Specifically, it introduces an iterative entity-driven retrieval strategy that progressively expands the query using bridging entities extracted from previously retrieved contexts. We evaluated TIGRAG on three widely adopted multi-hop Question Answering (QA) benchmarks. Experimental results demonstrated that our framework consistently outperforms dense retrieval and graph-based RAG methods in both retrieval and downstream QA tasks, while substantially reducing indexing time, inference latency, and prompt footprint.
https://arxiv.org/abs/2606.30093
Most of the existing neuro-symbolic AI methods focus on the scenario of static knowledge where objects do not change according to a temporal dimension. Temporal neuro-symbolic works are still under explored and are mainly developed for time-interval logic or propositional linear temporal logic. There is a lack of models studying linear temporal logics with predicates that deal with objects whose properties and relations change through the time. We present First-Order Temporal Logic Tensor Networks (FOT-LTN) that is an extension of Logic Tensor Networks (LTN) that fills this gap by considering a linear-temporal dimension. In particular, FOT-LTN joins the syntax of First-Order Linear Temporal Logic with the fuzzy (and real-valued) semantics of LTN obtaining a framework that supports both temporal operators and quantifiers and is totally differentiable. A first evaluation regards a temporal knowledge graph completion task on two synthetic datasets showing better performance of FOT-LTN with respect to dedicated (purely neural) methods.
https://arxiv.org/abs/2606.29972
Knowledge graphs (KGs) organize real-world knowledge as triplets and underpin many downstream applications. Due to their inherent incompleteness, knowledge graph completion (KGC) is widely studied and is typically formulated as triplet prediction, with link prediction as the dominant paradigm. However, this formulation focuses on the incompleteness of triplet-wise information and overlooks the incompleteness of entity-relation compatibility information. To address this limitation, we introduce a relation set completion task (RSC), which complements the link prediction task and aims to reason about missing relations that are semantically compatible with a given entity. We further propose a Relation Set Embedding model (RelSetE), which models latent patterns among the observed relations of entities to infer missing ones. To evaluate RelSetE, we derive three benchmark datasets from standard KG benchmarks. Extensive experiments demonstrate that RelSetE effectively captures entity-relation compatibility patterns and performs favorably in inferring missing relations of entities. Code and data are publicly available.
https://arxiv.org/abs/2606.29860
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.
https://arxiv.org/abs/2606.29776
Reviewing nuclear regulatory documents requires multi-hop reasoning across tens of thousands of pages, where judgments depend on evidence assembled across multiple chapters. We frame this task as planning: an LLM-based agent observes the evidence collected so far, picks the next document fragment to inspect, and stops when the evidence is sufficient. The agent operates over a vectorless document tree using browse, read, and search tools, and maintains a dynamic knowledge graph (KG) as state. On a 200-question benchmark over NuScale Final Safety Analysis Report (FSAR) documents, the system reaches 81.5% accuracy with a RAGAS Faithfulness of 0.93. The dominant performance factor is planning: against PageIndex, which uses the same document tree without state-conditioned action selection, the gap is +38.0pp (43.5% to 81.5%, p<0.001). The system also outperforms LightRAG (73.0%, p<0.05), HippoRAG (70.5%, p<0.01), and GraphRAG (49.5%, p<0.001), and matches RAPTOR (75.5%, p=0.11) without offline indexing. Edge inference adds 2.8x cost without raising accuracy; we retain it as a traceability module. Of 7,391 inferred edges, 3 Violates edges (0.04%) flag scope boundaries (Q058) and partial conformance (Q176) as typed annotations that a human reviewer can audit.
https://arxiv.org/abs/2606.29399
Large language models (LLMs) demonstrate broad reasoning abilities but struggle with accuracy and reliability in specialized domains such as travel, where reasoning depends on precise definitions, rules, and expert-defined conceptual frameworks, and where confident but unfounded outputs arise from a reasoning failure in which the model has not internalized the underlying domain graph rather than from missing domain knowledge alone. We propose a modular pipeline for building a travel-domain reasoning LLM grounded in an expert-designed knowledge graph (KG). Our pipeline integrates a travel KG that encodes domain entities and their relationships, a bottom-up construction procedure that walks the KG to produce multi-hop question answer (QA) pairs, a supervised fine-tuning stage that embeds the domain knowledge into a reasoning-capable LLM using the generated QA pairs as auditable reasoning traces, and a travel-domain benchmark dataset that measures the fine-tuned model's accuracy and calibration. We evaluate our approach using Qwen3-4B with LoRA adaptation. Our reasoning model achieves an $82.4\%$ exact match on the benchmark. This performance significantly outperforms the pretrained Qwen3-4B baseline at $22.4\%$. A calibration analysis decomposes the residual $17.57\%$ of errors into two distinct failure modes: an over-confident multi-label decoder that predicts both correct answers plus one spurious option on most dual-answer mistakes, and a smaller reasoning failure on single-answer questions where the supporting facts are present in the KG but the model fails to reconstruct the correct multi-hop path. This split confirms that explicit KG-grounded reasoning substantially improves the accuracy and uncertainty interpretation of LLMs in specialized domains, and isolates per-option calibration and trace-length-aware decoding as the next axes of improvement.
https://arxiv.org/abs/2606.29254
A Knowledge Graph (KG) represents facts as structured triples and is widely used to organize relational knowledge across diverse domains. Just as textual information ranges from words and sentences to complete documents, KG information can be interpreted at multiple levels, from entities, relations, and triples to subgraphs and entire KGs. However, existing KG embedding methods mainly focus on entities, relations, and triples, leaving graph-level semantics largely unaddressed. Conventional graph-level methods, which typically compare graphs based on structural patterns, are also insufficient because structural similarity alone cannot guarantee semantic similarity between KGs. To evaluate how well different methods capture such graph-level semantic information, we study graph-to-graph semantic similarity, which determines whether a pair of KGs represents semantically corresponding underlying information. To obtain reliable ground-truth correspondences, we construct a semantic matching dataset by modifying text documents, extracting KGs from both original and modified documents, and transferring their known correspondences to KG pairs. We compare text-based, structure-based, and KG embedding-based approaches on each dataset. For the KG embedding-based approach, we introduce two scoring functions: \textit{EmbPairSim}, which uses maximal pairwise entity similarity, and \textit{AvgEmbSim}, which uses a frequency-weighted centroid. Experiments on WikiText-2 and CC-News show that \textit{EmbPairSim} achieves up to 5.3 pp higher MRR than Sentence-BERT while using substantially fewer parameters. These results suggest that KGE representations can serve as compact and effective signals for graph-to-graph semantic similarity in KGs. Our code is available at this https URL.
https://arxiv.org/abs/2606.29180
Multimodal large language models (MLLMs) are widely applied to visual document understanding. However, comprehending long documents remains an issue by the limited context window. Though recent multimodal retrieval-augmented generation (MMRAG) can address this challenge by retrieving relevant pages. It still struggles with the visual question answering (VQA) requiring holistic comprehension of a document. To cope with this, knowledge graph (KG) that summarizes global knowledge of a document can provide an effective solution. However, most existing LLM-based KG construction methods handle only the language modality, leaving the automatic creation of multimodal KGs (MMKGs) for visually rich documents largely unexplored. In this paper, we introduce a multimodal graph-based RAG approach to tackle this problem. Existing LLM-based KG methods evaluate the QA performance relying on indirect evidence such as comprehensiveness, diversity, empowerment, and so on. The lack of annotated datasets for comprehensive document-level VQA poses a significant challenge to effective model evaluation. To overcome this limitation, we also introduce a new benchmark, DLVQA (document-level VQA), which provides reference summaries and corresponding supporting facts for global document-level questions. Experimental results show that our approach outperforms existing MMRAG or KG-based approaches on multi-hop QA/VQA benchmarks and DLVQA.
https://arxiv.org/abs/2606.28780