#01Nov 5, 2026
cs.AI
Benchmarking Large Language Models on Heterogeneous Cognitive and Biomedical Knowledge Graphs: The Role of Graph Grounding in Multi-Hop Reasoning and Hallucination Mitigation
Ali Sarabadani, Kheirolah Rahsepar Fard, Tahereh Jeirani
Large language models (LLMs) are increasingly used in biomedical and cognitive neuroscience, but their ability to reason reliably over heterogeneous knowledge graphs (KGs) remains unclear. We benchmark five LLMs (GPT-5.1, Gemini 2.0 Pro, Llama 3, Qwen, and BioGPT) across five KGs: DrugBank, NeuroSynth, Cognitive Atlas, Brain Map, and GDPKG. We introduce a multitier query dataset to evaluate reasoning depth and factual accuracy under KG-aware (graph-grounded) and KG-agnostic conditions. Inter-annotator agreement was substantial, with Cohen's kappa of 0.781 (range: 0.753-0.807) and Fleiss' kappa of 0.77. Results show that general-purpose models, particularly GPT-5.1 and Gemini 2.0 Pro, generally outperform domain-specific models on multi-hop and high-level reasoning tasks, although performance declines as query complexity increases. KG grounding reduces hallucination rates across all evaluated models. Contrary to our initial hypothesis, domain-specific models do not consistently outperform general-purpose models on specialized tasks without graph grounding. These findings highlight the value of combining broad language-model capabilities with structured domain knowledge. We provide practical guidance for selecting LLM-KG integration strategies based on task complexity and computational constraints, and discuss hybrid neurosymbolic architectures for personalized medicine, cognitive disorder diagnosis, and explainable AI.
#02Nov 5, 2026
cs.RO
Social Humanoid: Socially Responsive Human-Humanoid Interaction
Vongani H. Maluleke, James Ni, Kie Horiuchi and 7 more
Humanoid robots are typically trained as solitary agents, leaving them unable to coordinate physically with human partners who naturally anticipate and adjust to one another. To bridge this gap, we present Social Humanoid, a hierarchical system that generates and executes socially responsive whole-body motion on a 29-DoF Unitree G1 conditioned on a human partner's motion. Its high-level policy performs flexible sequence modeling of human and humanoid motion through a shared tokenized representation, generating reactive humanoid motion and anticipating the partner's motion when they are occluded, while a low-level whole-body tracking controller executes the generated motion on the robot. To train the system, we introduce a two-phase adaptive retargeting procedure that retargets one interaction partner to the robot while morphing the other partner to preserve contact dynamics, reachability, and relative body scale. We apply this procedure across five motion-capture datasets to produce a new Human-Humanoid Interaction (HHI) benchmark of 260 hours of human-humanoid interactions. Our results demonstrate that Social Humanoid produces coordinated, human-aligned behavior across diverse interaction types in simulation and the real world. Project page: https://von31.github.io/social-humanoid/
#03Nov 5, 2026
cs.CL
Measured Coupling for Parallel Decoding in Diffusion Language Models
Tal Oved, Lior Wolf
Diffusion language models can write many tokens per step, but must choose which tokens are safe to commit together. Mean-field decoding penalizes pairs of positions whose predictions look alike. We replace this proxy with the coupling itself: how much committing one token changes the model's confidence at another. Cheap probes inside the main forward pass measure it, with no training or extra model, and it plugs into the same mean-field rule. On three models and four benchmarks, our method needs far fewer steps than mean-field decoding and is faster in most settings, also with a key-value cache, at an average accuracy cost of 1.1 points. Shuffling the couplings or replacing them with a uniform bonus loses this gain.
#04Nov 5, 2026
cs.LG
Interpretable many-body interaction laws for collective motion from few trajectories
Timon S. Gutleb
Models of collective motion usually reduce social interactions to pairwise forces, despite empirical evidence for many-body effects. We introduce the directional atomic cluster expansion (dACE), which adapts the atomic cluster expansion (ACE) of interatomic potentials to self-propelled agents. dACE provides a systematically improvable, exactly equivariant expansion of an agent's acceleration that splits uniquely into 1-, 2-, 3-body and higher contributions, along with a self term for the agent's own past motion that is fitted so that it does not absorb the interactions. On simulated collectives in two and three dimensions with known rules, dACE recovers the interaction law body order by body order from little data, while the neural model SocialNet, the current closest competitor, needs more data, has much larger errors on many-body or chiral rules and is restricted to 2D. On real data sets of tracked zebrafish and golden shiners, the laws learned by dACE agree better between disjoint halves of the data than SocialNet's. The learned laws are interpretable, and in the shiners the 3-body term opposes the pairwise response as neighbourhoods get dense. Finally, we show that next-step prediction accuracy mostly measures self-propulsion and noise rather than the interactions, and suggest more robust combinations of error measures for interaction learning.
#05Nov 5, 2026
cs.LG
On the limitations of molecular representations
Acer Blake, Fergus Imrie, Charlotte M. Deane
Molecular representations such as fingerprints and learned embeddings play a central role in cheminformatics and small-molecule machine learning. They serve as the primary input for a diverse array of tasks, including clustering, dataset splitting, and virtual screening, yet their evaluation is often limited to downstream model performance on narrow benchmark tasks. We carried out a systematic investigation of the quality of molecular representations, finding that none of the state-of-the-art molecular embedding models capture graph structure, 3D shape, or ADMET endpoint similarity better than fingerprints or physicochemical descriptors. However, classical fingerprints also revealed their own material limitations. For example, we show that depending on the representation, between 225M and $\sim$4B molecules have non-unique representations in the 10.8B Enamine REAL database, with implications for virtual screening. Our findings provide an insight into the current limitations of molecular representations, outlining future research directions for the development of more robust encodings of small molecules.