Materials
Position: Olfaction Standardization is Essential for the Advancement of Embodied Artificial Intelligence
France, Kordel K., Peddi, Rohith, Dennler, Nik, Daescu, Ovidiu
Despite extraordinary progress in artificial intelligence (AI), modern systems remain incomplete representations of human cognition. Vision, audition, and language have received disproportionate attention due to well-defined benchmarks, standardized datasets, and consensus-driven scientific foundations. In contrast, olfaction - a high-bandwidth, evolutionarily critical sense - has been largely overlooked. This omission presents a foundational gap in the construction of truly embodied and ethically aligned super-human intelligence. We argue that the exclusion of olfactory perception from AI architectures is not due to irrelevance but to structural challenges: unresolved scientific theories of smell, heterogeneous sensor technologies, lack of standardized olfactory datasets, absence of AI-oriented benchmarks, and difficulty in evaluating sub-perceptual signal processing. These obstacles have hindered the development of machine olfaction despite its tight coupling with memory, emotion, and contextual reasoning in biological systems. In this position paper, we assert that meaningful progress toward general and embodied intelligence requires serious investment in olfactory research by the AI community. We call for cross-disciplinary collaboration - spanning neuroscience, robotics, machine learning, and ethics - to formalize olfactory benchmarks, develop multimodal datasets, and define the sensory capabilities necessary for machines to understand, navigate, and act within human environments. Recognizing olfaction as a core modality is essential not only for scientific completeness, but for building AI systems that are ethically grounded in the full scope of the human experience.
Are the Hidden States Hiding Something? Testing the Limits of Factuality-Encoding Capabilities in LLMs
Servedio, Giovanni, De Bellis, Alessandro, Di Palma, Dario, Anelli, Vito Walter, Di Noia, Tommaso
Factual hallucinations are a major challenge for Large Language Models (LLMs). They undermine reliability and user trust by generating inaccurate or fabricated content. Recent studies suggest that when generating false statements, the internal states of LLMs encode information about truthfulness. However, these studies often rely on synthetic datasets that lack realism, which limits generalization when evaluating the factual accuracy of text generated by the model itself. In this paper, we challenge the findings of previous work by investigating truthfulness encoding capabilities, leading to the generation of a more realistic and challenging dataset. Specifically, we extend previous work by introducing: (1) a strategy for sampling plausible true-false factoid sentences from tabular data and (2) a procedure for generating realistic, LLM-dependent true-false datasets from Question Answering collections. Our analysis of two open-source LLMs reveals that while the findings from previous studies are partially validated, generalization to LLM-generated datasets remains challenging. This study lays the groundwork for future research on factuality in LLMs and offers practical guidelines for more effective evaluation.
Don't Just Follow MLLM Plans: Robust and Efficient Planning for Open-world Agents
Lee, Seungjoon, Kim, Suhwan, Oh, Minhyeon, Yoon, Youngsik, Ok, Jungseul
Developing autonomous agents capable of mastering complex, multi-step tasks in unpredictable, interactive environments presents a significant challenge. While Large Language Models (LLMs) offer promise for planning, existing approaches often rely on problematic internal knowledge or make unrealistic environmental assumptions. Although recent work explores learning planning knowledge, they still retain limitations due to partial reliance on external knowledge or impractical setups. Indeed, prior research has largely overlooked developing agents capable of acquiring planning knowledge from scratch, directly in realistic settings. While realizing this capability is necessary, it presents significant challenges, primarily achieving robustness given the substantial risk of incorporating LLMs' inaccurate knowledge. Moreover, efficiency is crucial for practicality as learning can demand prohibitive exploration. In response, we introduce Robust and Efficient Planning for Open-world Agents (REPOA), a novel framework designed to tackle these issues. REPOA features three key components: adaptive dependency learning and fine-grained failure-aware operation memory to enhance robustness to knowledge inaccuracies, and difficulty-based exploration to improve learning efficiency. Our evaluation in two established open-world testbeds demonstrates REPOA's robust and efficient planning, showcasing its capability to successfully obtain challenging late-game items that were beyond the reach of prior approaches.
MSQA: Benchmarking LLMs on Graduate-Level Materials Science Reasoning and Knowledge
Cheung, Jerry Junyang, Shen, Shiyao, Zhuang, Yuchen, Li, Yinghao, Ramprasad, Rampi, Zhang, Chao
Despite recent advances in large language models (LLMs) for materials science, there is a lack of benchmarks for evaluating their domain-specific knowledge and complex reasoning abilities. To bridge this gap, we introduce MSQA, a comprehensive evaluation benchmark of 1,757 graduate-level materials science questions in two formats: detailed explanatory responses and binary True/False assessments. MSQA distinctively challenges LLMs by requiring both precise factual knowledge and multi-step reasoning across seven materials science sub-fields, such as structure-property relationships, synthesis processes, and computational modeling. Through experiments with 10 state-of-the-art LLMs, we identify significant gaps in current LLM performance. While API-based proprietary LLMs achieve up to 84.5% accuracy, open-source (OSS) LLMs peak around 60.5%, and domain-specific LLMs often underperform significantly due to overfitting and distributional shifts. MSQA represents the first benchmark to jointly evaluate the factual and reasoning capabilities of LLMs crucial for LLMs in advanced materials science.
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Martinka, Jakub, Zhang, Lina, Hou, Yi-Fan, Martyka, Mikoลaj, Pittner, Jiลรญ, Barbatti, Mario, Dral, Pavlo O.
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH). There is therefore a strong incentive to machine learn NACs for accelerating simulations. However, this is challenging due to NACs' vectorial, double-valued character and the singularity near a conical intersection seam. For the first time, we design NAC-specific descriptors based on our domain expertise and show that they allow learning NACs with never-before-reported accuracy of $R^2$ exceeding 0.99. The key to success is also our new ML phase-correction procedure. We demonstrate the efficiency and robustness of our approach on a prototypical example of fully ML-driven FSSH simulations of fulvene targeting the SA-2-CASSCF(6,6) electronic structure level. This ML-FSSH dynamics leads to an accurate description of $S_1$ decay while reducing error bars by allowing the execution of a large ensemble of trajectories. Our implementations are available in open-source MLatom.
Sparsification and Reconstruction from the Perspective of Representation Geometry
Sun, Wenjie, Wu, Bingzhe, Yang, Zhile, Wu, Chengke
Sparse Autoencoders (SAEs) have emerged as a predominant tool in mechanistic interpretability, aiming to identify interpretable monosemantic features. However, how does sparse encoding organize the representations of activation vector from language models? What is the relationship between this organizational paradigm and feature disentanglement as well as reconstruction performance? To address these questions, we propose the SAEMA, which validates the stratified structure of the representation by observing the variability of the rank of the symmetric semipositive definite (SSPD) matrix corresponding to the modal tensor unfolded along the latent tensor with the level of noise added to the residual stream. To systematically investigate how sparse encoding alters representational structures, we define local and global representations, demonstrating that they amplify inter-feature distinctions by merging similar semantic features and introducing additional dimensionality. Furthermore, we intervene the global representation from an optimization perspective, proving a significant causal relationship between their separability and the reconstruction performance. This study explains the principles of sparsity from the perspective of representational geometry and demonstrates the impact of changes in representational structure on reconstruction performance. Particularly emphasizes the necessity of understanding representations and incorporating representational constraints, providing empirical references for developing new interpretable tools and improving SAEs. The code is available at \hyperlink{https://github.com/wenjie1835/SAERepGeo}{https://github.com/wenjie1835/SAERepGeo}.
Soft Electrothermal Meta-Actuator for Robust Multifunctional Control
Jo, Hanseong, Shafirin, Pavel, Le, Christopher, Chan, Caden, Davoyan, Artur
Soft electrothermal actuators are of great interest in diverse application domains for their simplicity, compliance, and ease of control. However, the very nature of thermally induced mechanical actuation sets inherent operation constraints: unidirectional motion, environmental sensitivity, and slow response times limited by passive cooling. To overcome these constraints, we propose a meta-actuator architecture, which uses engineered heat transfer in thin films to achieve multifunctional operation. We demonstrate electrically selectable bidirectional motion with large deflection ($ \geq $28% of actuator length at 0.75 W), suppressed thermal sensitivity to ambient temperature changes when compared to conventional actuators (>100$ \times $ lower), and actively forced return to the rest state, which is 10 times faster than that with passive cooling. We further show that our meta-actuator approach enables extended ranges of motions for manipulating complex objects. Versatile soft gripper operations highlight the meta-actuator's potential for soft robotics and devices.
Towards Large Reasoning Models for Agriculture
Zaremehrjerdi, Hossein, Ganguly, Shreyan, Rairdin, Ashlyn, Tranel, Elizabeth, Feuer, Benjamin, Di Salvo, Juan Ignacio, Panthulugiri, Srikanth, Pacin, Hernan Torres, Moser, Victoria, Jones, Sarah, Raigne, Joscif G, Shen, Yanben, Dornath, Heidi M., Balu, Aditya, Krishnamurthy, Adarsh, Singh, Asheesh K, Singh, Arti, Ganapathysubramanian, Baskar, Hegde, Chinmay, Sarkar, Soumik
Agricultural decision-making involves complex, context-specific reasoning, where choices about crops, practices, and interventions depend heavily on geographic, climatic, and economic conditions. Traditional large language models (LLMs) often fall short in navigating this nuanced problem due to limited reasoning capacity. We hypothesize that recent advances in large reasoning models (LRMs) can better handle such structured, domain-specific inference. To investigate this, we introduce AgReason, the first expert-curated open-ended science benchmark with 100 questions for agricultural reasoning. Evaluations across thirteen open-source and proprietary models reveal that LRMs outperform conventional ones, though notable challenges persist, with the strongest Gemini-based baseline achieving 36% accuracy. We also present AgThoughts, a large-scale dataset of 44.6K question-answer pairs generated with human oversight and equipped with synthetically generated reasoning traces. Using AgThoughts, we develop AgThinker, a suite of small reasoning models that can be run on consumer-grade GPUs, and show that our dataset can be effective in unlocking agricultural reasoning abilities in LLMs. Our project page is here: https://baskargroup.github.io/Ag_reasoning/
SCALOFT: An Initial Approach for Situation Coverage-Based Safety Analysis of an Autonomous Aerial Drone in a Mine Environment
Proma, Nawshin Mannan, Hodge, Victoria J, Alexander, Rob
The safety of autonomous systems in dynamic and hazardous environments poses significant challenges. This paper presents a testing approach named SCALOFT for systematically assessing the safety of an autonomous aerial drone in a mine. SCALOFT provides a framework for developing diverse test cases, real-time monitoring of system behaviour, and detection of safety violations. Detected violations are then logged with unique identifiers for detailed analysis and future improvement. SCALOFT helps build a safety argument by monitoring situation coverage and calculating a final coverage measure. We have evaluated the performance of this approach by deliberately introducing seeded faults into the system and assessing whether SCALOFT is able to detect those faults. For a small set of plausible faults, we show that SCALOFT is successful in this.
MT-Mol:Multi Agent System with Tool-based Reasoning for Molecular Optimization
Kim, Hyomin, Jang, Yunhui, Ahn, Sungsoo
Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains underexplored, particularly in the context of structured reasoning, interpretability, and comprehensive tool-grounded molecular optimization. To address this gap, we introduce MT-Mol, a multi-agent framework for molecular optimization that leverages tool-guided reasoning and role-specialized LLM agents. Our system incorporates comprehensive RDKit tools, categorized into five distinct domains: structural descriptors, electronic and topological features, fragment-based functional groups, molecular representations, and miscellaneous chemical properties. Each category is managed by an expert analyst agent, responsible for extracting task-relevant tools and enabling interpretable, chemically grounded feedback. MT-Mol produces molecules with tool-aligned and stepwise reasoning through the interaction between the analyst agents, a molecule-generating scientist, a reasoning-output verifier, and a reviewer agent. As a result, we show that our framework shows the state-of-the-art performance of the PMO-1K benchmark on 17 out of 23 tasks.