Efforts to improve Kolmogorov-Arnold networks (KANs) with architectural enhancements have been stymied by the complexity those enhancements bring, undermining the interpretability that makes KANs attractive in the first place. Here we study overprovisioned architectures combined with sparsification to learn compact, interpretable KANs without sacrificing accuracy. Crucially, we focus on differentiable sparsification, turning architecture search into an end-to-end optimization problem. Across function approximation benchmarks, dynamical systems forecasting, and real-world prediction tasks, we demonstrate competitive or superior accuracy while discovering substantially smaller models. Overprovisioning and sparsification are synergistic, with the combination outperforming either alone. The result is a principled path toward models that are both more expressive and more interpretable, addressing a key tension in scientific machine learning.

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific tables, as core carriers of knowledge representation, combine text, symbols, and graphics, forming a typical multimodal reasoning scenario. However, existing benchmarks are mostly focused on general domains, failing to reflect the unique structural complexity and domain-specific semantics inherent in scientific research. Chemical tables are particularly representative: they intertwine structured variables such as reagents, conditions, and yields with visual symbols like molecular structures and chemical formulas, posing significant challenges to models in cross-modal alignment and semantic parsing. To address this, we propose ChemTable-a large scale benchmark of chemical tables constructed from real-world literature, containing expert-annotated cell layouts, logical structures, and domain-specific labels. It supports two core tasks: (1) table recognition (structure and content extraction); and (2) table understanding (descriptive and reasoning-based question answering). Evaluation on ChemTable shows that while mainstream multimodal models perform reasonably well in layout parsing, they still face significant limitations when handling critical elements such as molecular structures and symbolic conventions. Closed-source models lead overall but still fall short of human-level performance. This work provides a realistic testing platform for evaluating scientific multimodal understanding, revealing the current bottlenecks in domain-specific reasoning and advancing the development of intelligent systems for scientific research.

Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep learning (DL) alternatives ignore key intermediates and mechanistic steps and often suffer from hallucinations. We present DeepMech, an interpretable graph-based DL framework employing atom- and bond-level attention, guided by generalized templates of mechanistic operations (TMOps), to generate CRMs. Trained on our curated ReactMech dataset (~30K CRMs with 100K atom-mapped and mass-balanced elementary steps), DeepMech achieves 98.98+/-0.12% accuracy in predicting elementary steps and 95.94+/-0.21% in complete CRM tasks, besides maintaining high fidelity even in out-of-distribution scenarios as well as in predicting side and/or byproducts. Extension to multistep CRMs relevant to prebiotic chemistry, demonstrates the ability of DeepMech in effectively reconstructing 2 pathways from simple primordial substrates to complex biomolecules such as serine and aldopentose. Attention analysis identifies reactive atoms/bonds in line with chemical intuition, rendering our model interpretable and suitable for reaction design.

Robotic manipulation requires both rich multimodal perception and effective learning frameworks to handle complex real-world tasks. See-through-skin (STS) sensors, which combine tactile and visual perception, offer promising sensing capabilities, while modern imitation learning provides powerful tools for policy acquisition. However, existing STS designs lack simultaneous multimodal perception and suffer from unreliable tactile tracking. Furthermore, integrating these rich multimodal signals into learning-based manipulation pipelines remains an open challenge. We introduce TacThru, an STS sensor enabling simultaneous visual perception and robust tactile signal extraction, and TacThru-UMI, an imitation learning framework that leverages these multimodal signals for manipulation. Our sensor features a fully transparent elastomer, persistent illumination, novel keyline markers, and efficient tracking, while our learning system integrates these signals through a Transformer-based Diffusion Policy. Experiments on five challenging real-world tasks show that TacThru-UMI achieves an average success rate of 85.5%, significantly outperforming the baselines of alternating tactile-visual (66.3%) and vision-only (55.4%). The system excels in critical scenarios, including contact detection with thin and soft objects and precision manipulation requiring multimodal coordination. This work demonstrates that combining simultaneous multimodal perception with modern learning frameworks enables more precise, adaptable robotic manipulation.

Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed as weight percent (wt%), directly from SMILES representations of both polymers and solvents. A dataset of 8,049 polymer solvent pairs at 25 deg C was constructed from calibrated molecular dynamics simulations (Zhou et al., 2023), and molecular descriptors and fingerprints were combined into a 2,394 feature representation per sample. A fully connected neural network with six hidden layers was trained using the Adam optimizer and evaluated using mean squared error loss, achieving strong agreement between predicted and actual solubility values. Generalizability was demonstrated using experimentally measured data from the Materials Genome Project, where the model maintained high accuracy on 25 unseen polymer solvent combinations. These findings highlight the viability of SMILES based machine learning models for scalable solubility prediction and high-throughput solvent screening, supporting applications in green chemistry, polymer processing, and materials design.

Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive transformers trained on drug-like small molecules to reveal the computational structure underlying their capabilities across multiple levels of abstraction. We identify computational patterns consistent with low-level syntactic parsing and more abstract chemical validity constraints. Using sparse autoencoders (SAEs), we extract feature dictionaries associated with chemically relevant activation patterns. We validate our findings on downstream tasks and find that mechanistic insights can translate to predictive performance in various practical settings.

This paper addresses the movement and placement of mobile agents to establish a communication network in initially unknown environments. We cast the problem in a computational-geometric framework by relating the coverage problem and line-of-sight constraints to the Cooperative Guard Art Gallery Problem, and introduce its partially observable variant, the Partially Observable Cooperative Guard Art Gallery Problem (POCGAGP). We then present two algorithms that solve POCGAGP: CADENCE, a centralized planner that incrementally selects 270 degree corners at which to deploy agents, and DADENCE, a decentralized scheme that coordinates agents using local information and lightweight messaging. Both approaches operate under partial observability and target simultaneous coverage and connectivity. We evaluate the methods in simulation across 1,500 test cases of varied size and structure, demonstrating consistent success in forming connected networks while covering and exploring unknown space. These results highlight the value of geometric abstractions for communication-driven exploration and show that decentralized policies are competitive with centralized performance while retaining scalability.

This study develops a forecasting framework t hat leverages the Construction Specifications Institute (CSI) MasterFormat as the target data structure, enabling predictions at the six - digit section level and supporting detailed cost projections across a wide spectrum of building materials. To enhance p redictive accuracy, the framework integrates explanatory variables such as raw material prices, commodity indexes, and macroeconomic indicators. Four time - series models, Long Short - Term Memory (LSTM), Autoregressive Integrated Moving Average (ARIMA), Vecto r Error Correction Model (VECM), and Chronos - Bolt, were evaluated under both baseline configurations (using CSI data only) and extended versions with explanatory variables. Results demonstrate that incorporating explanatory variables significantly improves predictive performance across all models. Among the tested approaches, the LSTM model consistently ach ieved the highest accuracy, with RMSE values as low as 1.390 and MAPE values of 0.957, representing improvements of up to 59 % over traditional statistical time - series model, ARIMA. Validation across multiple CSI divisions confirmed the framework's scalability, while Division 06 (Wood, Plastics, and Composites) is presented in detail as a demonstration case. This research offers a robust methodology that enables owners and contractors to improve budgeting practices and achieve more reliable cost estimation at the Definitive level. INTRODUCTION 1.1 Motivation The construction industry continues to demonstrate steady long - term growth, with global activity projected to reach US$9.8 trillion by 2026 [1] . Major upcoming programs in the United States, such as the Los Angeles 2028 Olympics and TSMC's fabrication facility in Arizona [2] [3], highlight the scale of high - value projects in the near future. However, volatility in construction material prices has emerged as a critical challenge, creating significant uncertainty for contractors in project planning, budgeting, and cost management. Price fluctuations, driven by raw material costs, macroeconomic conditions such as inflation and interest rates, and supply - demand imbalances, have amplified risks of cost overruns and delays [4] [5] [6] [7] [8] . Traditional econometric methods (i.e.,multiple regression analysis) and modern econometric methods (i.e., univariate, and multivariate time series methods) have faced limitations in effectively capturing the high - frequency volatility observed in constructi on material prices [9] . These models often struggle to handle the complexity of input data and exhibit limited predictive accuracy in real - world applications.

We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches. By combining the Matra-Genoa generative model, Orb-v2 universal machine learning interatomic potential, and ALIGNN graph neural network for energy prediction, we generated 119 million candidate structures and added 1.3 million DFT-validated compounds to the ALEXANDRIA database, including 74 thousand new stable materials. The expanded ALEXANDRIA database now contains 5.8 million structures with 175 thousand compounds on the convex hull. Predicted structural disorder rates (37-43%) match experimental databases, unlike other recent AI-generated datasets. Analysis reveals fundamental patterns in space group distributions, coordination environments, and phase stability networks, including sub-linear scaling of convex hull connectivity. We release the complete dataset, including sAlex25 with 14 million out-of-equilibrium structures containing forces and stresses for training universal force fields. We demonstrate that fine-tuning a GRACE model on this data improves benchmark accuracy. All data, models, and workflows are freely available under Creative Commons licenses.

High-performance concrete requires complex mix design decisions involving interdependent variables and practical constraints. While data-driven methods have improved predictive modeling for forward design in concrete engineering, inverse design remains limited, especially when some variables are fixed and only the remaining ones must be inferred. This study proposes a cooperative neural network framework for the partial inverse design of high-performance concrete. The framework integrates an imputation model with a surrogate strength predictor and learns through cooperative training. Once trained, it generates valid and performance-consistent mix designs in a single forward pass without retraining for different constraint scenarios. Compared with baseline models, including autoencoder models and Bayesian inference with Gaussian process surrogates, the proposed method achieves R-squared values of 0.87 to 0.92 and substantially reduces mean squared error by approximately 50% and 70%, respectively. The results show that the framework provides an accurate and computationally efficient foundation for constraint-aware, data-driven mix proportioning.