Energy
Schrodinger Neural Network and Uncertainty Quantification: Quantum Machine
We introduce the Schrodinger Neural Network (SNN), a principled architecture for conditional density estimation and uncertainty quantification inspired by quantum mechanics. The SNN maps each input to a normalized wave function on the output domain and computes predictive probabilities via the Born rule. The SNN departs from standard parametric likelihood heads by learning complex coefficients of a spectral expansion (e . g ., Chebyshev polynomials) whose squared modulus yields the conditional density $p(y|x)=\left| ψ_x(y)\right| {}^2$ with analytic normalization. This representation confers three practical advantages: positivity and exact normalization by construction, native multimodality through interference among basis modes without explicit mixture bookkeeping, and yields closed-form (or efficiently computable) functionals$-$such as moments and several calibration diagnostics$-$as quadratic forms in coefficient space. We develop the statistical and computational foundations of the SNN, including (i) training by exact maximum-likelihood with unit-sphere coefficient parameterization, (ii) physics-inspired quadratic regularizers (kinetic and potential energies) motivated by uncertainty relations between localization and spectral complexity, (iii) scalable low-rank and separable extensions for multivariate outputs, (iv) operator-based extensions that represent observables, constraints, and weak labels as self-adjoint matrices acting on the amplitude space, and (v) a comprehensive framework for evaluating multimodal predictions. The SNN provides a coherent, tractable framework to elevate probabilistic prediction from point estimates to physically inspired amplitude-based distributions.
Large language model-based task planning for service robots: A review
Bian, Shaohan, Zhang, Ying, Tian, Guohui, Miao, Zhiqiang, Wu, Edmond Q., Yang, Simon X., Hua, Changchun
With the rapid advancement of large language models (LLMs) and robotics, service robots are increasingly becoming an integral part of daily life, offering a wide range of services in complex environments. To deliver these services intelligently and efficiently, robust and accurate task planning capabilities are essential. This paper presents a comprehensive overview of the integration of LLMs into service robotics, with a particular focus on their role in enhancing robotic task planning. First, the development and foundational techniques of LLMs, including pre-training, fine-tuning, retrieval-augmented generation (RAG), and prompt engineering, are reviewed. We then explore the application of LLMs as the cognitive core-`brain'-of service robots, discussing how LLMs contribute to improved autonomy and decision-making. Furthermore, recent advancements in LLM-driven task planning across various input modalities are analyzed, including text, visual, audio, and multimodal inputs. Finally, we summarize key challenges and limitations in current research and propose future directions to advance the task planning capabilities of service robots in complex, unstructured domestic environments. This review aims to serve as a valuable reference for researchers and practitioners in the fields of artificial intelligence and robotics.
The First Star-by-star $N$-body/Hydrodynamics Simulation of Our Galaxy Coupling with a Surrogate Model
Hirashima, Keiya, Fujii, Michiko S., Saitoh, Takayuki R., Harada, Naoto, Nomura, Kentaro, Yoshikawa, Kohji, Hirai, Yutaka, Asano, Tetsuro, Moriwaki, Kana, Iwasawa, Masaki, Okamoto, Takashi, Makino, Junichiro
A major goal of computational astrophysics is to simulate the Milky Way Galaxy with sufficient resolution down to individual stars. However, the scaling fails due to some small-scale, short-timescale phenomena, such as supernova explosions. We have developed a novel integration scheme of $N$-body/hydrodynamics simulations working with machine learning. This approach bypasses the short timesteps caused by supernova explosions using a surrogate model, thereby improving scalability. With this method, we reached 300 billion particles using 148,900 nodes, equivalent to 7,147,200 CPU cores, breaking through the billion-particle barrier currently faced by state-of-the-art simulations. This resolution allows us to perform the first star-by-star galaxy simulation, which resolves individual stars in the Milky Way Galaxy. The performance scales over $10^4$ CPU cores, an upper limit in the current state-of-the-art simulations using both A64FX and X86-64 processors and NVIDIA CUDA GPUs.
AUPO -- Abstracted Until Proven Otherwise: A Reward Distribution Based Abstraction Algorithm
Schmöcker, Robin, Dockhorn, Alexander, Rosenhahn, Bodo
We introduce a novel, drop-in modification to Monte Carlo Tree Search's (MCTS) decision policy that we call AUPO. Comparisons based on a range of IPPC benchmark problems show that AUPO clearly outperforms MCTS. AUPO is an automatic action abstraction algorithm that solely relies on reward distribution statistics acquired during the MCTS. Thus, unlike other automatic abstraction algorithms, AUPO requires neither access to transition probabilities nor does AUPO require a directed acyclic search graph to build its abstraction, allowing AUPO to detect symmetric actions that state-of-the-art frameworks like ASAP struggle with when the resulting symmetric states are far apart in state space. Furthermore, as AUPO only affects the decision policy, it is not mutually exclusive with other abstraction techniques that only affect the tree search.
Deriving Transformer Architectures as Implicit Multinomial Regression
Actor, Jonas A., Gruber, Anthony, Cyr, Eric C.
While attention has been empirically shown to improve model performance, it lacks a rigorous mathematical justification. This short paper establishes a novel connection between attention mechanisms and multinomial regression. Specifically, we show that in a fixed multinomial regression setting, optimizing over latent features yields solutions that align with the dynamics induced on features by attention blocks. In other words, the evolution of representations through a transformer can be interpreted as a trajectory that recovers the optimal features for classification.
Reasoning as an Adaptive Defense for Safety
Kim, Taeyoun, Tajwar, Fahim, Raghunathan, Aditi, Kumar, Aviral
Reasoning methods that adaptively allocate test-time compute have advanced LLM performance on easy to verify domains such as math and code. In this work, we study how to utilize this approach to train models that exhibit a degree of robustness to safety vulnerabilities, and show that doing so can provide benefits. We build a recipe called $\textit{TARS}$ (Training Adaptive Reasoners for Safety), a reinforcement learning (RL) approach that trains models to reason about safety using chain-of-thought traces and a reward signal that balances safety with task completion. To build TARS, we identify three critical design choices: (1) a ``lightweight'' warmstart SFT stage, (2) a mix of harmful, harmless, and ambiguous prompts to prevent shortcut behaviors such as too many refusals, and (3) a reward function to prevent degeneration of reasoning capabilities during training. Models trained with TARS exhibit adaptive behaviors by spending more compute on ambiguous queries, leading to better safety-refusal trade-offs. They also internally learn to better distinguish between safe and unsafe prompts and attain greater robustness to both white-box (e.g., GCG) and black-box attacks (e.g., PAIR). Overall, our work provides an effective, open recipe for training LLMs against jailbreaks and harmful requests by reasoning per prompt.
OccuEMBED: Occupancy Extraction Merged with Building Energy Disaggregation for Occupant-Responsive Operation at Scale
Buildings account for a significant share of global energy consumption and emissions, making it critical to operate them efficiently. As electricity grids become more volatile with renewable penetration, buildings must provide flexibility to support grid stability. Building automation plays a key role in enhancing efficiency and flexibility via centralized operations, but it must prioritize occupant-centric strategies to balance energy and comfort targets. However, incorporating occupant information into large-scale, centralized building operations remains challenging due to data limitations. We investigate the potential of using whole-building smart meter data to infer both occupancy and system operations. Integrating these insights into data-driven building energy analysis allows more occupant-centric energy-saving and flexibility at scale. Specifically, we propose OccuEMBED, a unified framework for occupancy inference and system-level load analysis. It combines two key components: a probabilistic occupancy profile generator, and a controllable and interpretable load disaggregator supported by Kolmogorov-Arnold Networks (KAN). This design embeds knowledge of occupancy patterns and load-occupancy-weather relationships into deep learning models. We conducted comprehensive evaluations to demonstrate its effectiveness across synthetic and real-world datasets compared to various occupancy inference baselines. OccuEMBED always achieved average F1 scores above 0.8 in discrete occupancy inference and RMSE within 0.1-0.2 for continuous occupancy ratios. We further demonstrate how OccuEMBED integrates with building load monitoring platforms to display occupancy profiles, analyze system-level operations, and inform occupant-responsive strategies. Our model lays a robust foundation in scaling occupant-centric building management systems to meet the challenges of an evolving energy system.
Benchmarking VQE Configurations: Architectures, Initializations, and Optimizers for Silicon Ground State Energy
Boutakka, Zakaria, Innan, Nouhaila, Shafique, Muhammed, Bennai, Mohamed, Sakhi, Z.
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in estimating the ground-state energy of the silicon atom, a relatively heavy element that poses significant computational complexity. Within a hybrid quantum-classical optimization framework, we implement VQE using a range of ansatz, including Double Excitation Gates, ParticleConservingU2, UCCSD, and k-UpCCGSD, combined with various optimizers such as gradient descent, SPSA, and ADAM. The main contribution of this work lies in a systematic methodological exploration of how these configuration choices interact to influence VQE performance, establishing a structured benchmark for selecting optimal settings in quantum chemical simulations. Key findings show that parameter initialization plays a decisive role in the algorithm's stability, and that the combination of a chemically inspired ansatz with adaptive optimization yields superior convergence and precision compared to conventional approaches.
Rethinking GSPO: The Perplexity-Entropy Equivalence
We provide a new perspective on GSPO's length-normalized importance ratios by establishing their connection to information-theoretic quantities. We show that GSPO's sequence-level weight $s(θ) = (π_θ/π_{θ_{\text{old}}})^{1/|y|}$ can be equivalently expressed as the inverse perplexity ratio $\text{PPL}_{θ_{\text{old}}}/\text{PPL}_θ$ and as the exponential cross-entropy change $\exp(ΔH)$. While the perplexity-entropy relationship follows from standard definitions, this observation provides a useful lens for understanding GSPO: the algorithm weights policy gradient updates by perplexity ratios, offering an information-theoretic interpretation of the importance weights. This perspective helps explain GSPO's empirical properties, including log-domain variance reduction through geometric averaging and stability in training mixture-of-experts models. We validate the mathematical equivalences and variance predictions through controlled experiments on mathematical reasoning tasks.
DeepSalt: Bridging Laboratory and Satellite Spectra through Domain Adaptation and Knowledge Distillation for Large-Scale Soil Salinity Estimation
Dey, Rupasree, Matin, Abdul, Lewark, Everett, Faruk, Tanjim Bin, Bachinin, Andrei, Leuthold, Sam, Cotrufo, M. Francesca, Pallickara, Shrideep, Pallickara, Sangmi Lee
Soil salinization poses a significant threat to both ecosystems and agriculture because it limits plants' ability to absorb water and, in doing so, reduces crop productivity. This phenomenon alters the soil's spectral properties, creating a measurable relationship between salinity and light reflectance that enables remote monitoring. While laboratory spectroscopy provides precise measurements, its reliance on in-situ sampling limits scalability to regional or global levels. Conversely, hyperspectral satellite imagery enables wide-area observation but lacks the fine-grained interpretability of laboratory instruments. To bridge this gap, we introduce DeepSalt, a deep-learning-based spectral transfer framework that leverages knowledge distillation and a novel Spectral Adaptation Unit to transfer high-resolution spectral insights from laboratory-based spectroscopy to satellite-based hyperspectral sensing. Our approach eliminates the need for extensive ground sampling while enabling accurate, large-scale salinity estimation, as demonstrated through comprehensive empirical benchmarks. DeepSalt achieves significant performance gains over methods without explicit domain adaptation, underscoring the impact of the proposed Spectral Adaptation Unit and the knowledge distillation strategy. The model also effectively generalized to unseen geographic regions, explaining a substantial portion of the salinity variance.