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.

Few-shot learning (FSL) mitigates data scarcity in cardiac MRI segmentation but typically relies on semi-supervised techniques sensitive to domain shifts and validation bias, restricting zero-shot generalizability. We propose PathCo-LatticE, a fully supervised FSL framework that replaces unlabeled data with pathology-guided synthetic supervision. First, our Virtual Patient Engine models continuous latent disease trajectories from sparse clinical anchors, using generative modeling to synthesize physiologically plausible, fully labeled 3D cohorts. Second, Self-Reinforcing Interleaved Validation (SIV) provides a leakage-free protocol that evaluates models online with progressively challenging synthetic samples, eliminating the need for real validation data. Finally, a dynamic Lattice-of-Experts (LoE) organizes specialized networks within a pathology-aware topology and activates the most relevant experts per input, enabling robust zero-shot generalization to unseen data without target-domain fine-tuning. We evaluated PathCo-LatticE in a strict out-of-distribution (OOD) setting, deriving all anchors and severity statistics from a single-source domain (ACDC) and performing zero-shot testing on the multi-center, multi-vendor M&Ms dataset. PathCo-LatticE outperforms four state-of-the-art FSL methods by 4.2-11% Dice starting from only 7 labeled anchors, and approaches fully supervised performance (within 1% Dice) with only 19 labeled anchors. The method shows superior harmonization across four vendors and generalization to unseen pathologies. [Code will be made publicly available].

We study the problem of certifying local Hamiltonians from real-time access to their dynamics. Given oracle access to $e^{-itH}$ for an unknown $k$-local Hamiltonian $H$ and a fully specified target Hamiltonian $H_0$, the goal is to decide whether $H$ is exactly equal to $H_0$ or differs from $H_0$ by at least $\varepsilon$ in normalized Frobenius norm, while minimizing the total evolution time. We introduce the first intolerant Hamiltonian certification protocol that achieves optimal performance for all constant-locality Hamiltonians. For general $n$-qubit, $k$-local, traceless Hamiltonians, our procedure uses $O(c^k/\varepsilon)$ total evolution time for a universal constant $c$, and succeeds with high probability. In particular, for $O(1)$-local Hamiltonians, the total evolution time becomes $Θ(1/\varepsilon)$, matching the known $Ω(1/\varepsilon)$ lower bounds and achieving the gold-standard Heisenberg-limit scaling. Prior certification methods either relied on implementing inverse evolution of $H$, required controlled access to $e^{-itH}$, or achieved near-optimal guarantees only in restricted settings such as the Ising case ($k=2$). In contrast, our algorithm requires neither inverse evolution nor controlled operations: it uses only forward real-time dynamics and achieves optimal intolerant certification for all constant-locality Hamiltonians.

The recent convergence of pervasive computing and machine learning has given rise to numerous services, impacting almost all areas of economic and social activity. However, the use of AI techniques precludes certain standard software development practices, which emphasize rigorous testing to ensure the elimination of all bugs and adherence to well-defined specifications. ML models are trained on numerous high-dimensional examples rather than being manually coded. Consequently, the boundaries of their operating range are uncertain, and they cannot guarantee absolute error-free performance. In this paper, we propose to quantify uncertainty in ML-based systems. To achieve this, we propose to adapt and jointly utilize a set of selected techniques to evaluate the relevance of model predictions at runtime. We apply and evaluate these proposals in the highly heterogeneous and evolving domain of Human Activity Recognition (HAR). The results presented demonstrate the relevance of the approach, and we discuss in detail the assistance provided to domain experts.

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.

Role-playing agents (RPAs) must simultaneously master many conflicting skills -- following multi-turn instructions, exhibiting domain knowledge, and adopting a consistent linguistic style. Existing work either relies on supervised fine-tuning (SFT) that over-fits surface cues and yields low diversity, or applies reinforcement learning (RL) that fails to learn multiple dimensions for comprehensive RPA optimization. We present MOA (Multi-Objective Alignment), a reinforcement-learning framework that enables multi-dimensional, fine-grained rubric optimization for general RPAs. MOA introduces a novel multi-objective optimization strategy that trains simultaneously on multiple fine-grained rubrics to boost optimization performance. Besides, to address the issues of model output diversity and quality, we have also employed thought-augmented rollout with off-policy guidance. Extensive experiments on challenging benchmarks such as PersonaGym and RoleMRC show that MOA enables an 8B model to match or even outperform strong baselines such as GPT-4o and Claude across numerous dimensions. This demonstrates the great potential of MOA in building RPAs that can simultaneously meet the demands of role knowledge, persona style, diverse scenarios, and complex multi-turn conversations.

Multi-Agent Path Finding (MAPF) algorithms are increasingly deployed in industrial warehouses and automated manufacturing facilities, where robots must operate reliably under real-world physical constraints. However, existing MAPF evaluation frameworks typically rely on simplified robot models, leaving a substantial gap between algorithmic benchmarks and practical performance. Recent frameworks such as SMART, incorporate kinodynamic modeling and offer the MAPF community a platform for large-scale, realistic evaluation. Building on this capability, this work investigates how key planner design choices influence performance under realistic execution settings. We systematically study three fundamental factors: (1) the relationship between solution optimality and execution performance, (2) the sensitivity of system performance to inaccuracies in kinodynamic modeling, and (3) the interaction between model accuracy and plan optimality. Empirically, we examine these factors to understand how these design choices affect performance in realistic scenarios. We highlight open challenges and research directions to steer the community toward practical, real-world deployment.

In the governance of emerging technologies, ethical guidance has often relied on so-called soft law instruments--codes of conduct, guidelines, or frameworks--designed to promote responsible behavior without imposing binding legal constraints. This is partly due to the difficulty of imposing harmonized regulations across the EU, especially in a global context characterized by strong reservations expressed by other international actors, e.g. the United States of America, with regard to the regulation of artificial intelligence (AI) that "unduly burdens AI innovation" (Kratsios, Sacks, and Rubio 2025) . Another reason is related to the principle, upheld in several member states such as Germany, that protects scientific freedom by constitutional law. Nevertheless, the recent trajectory of technological regulation in the European Union shows that soft law can evolve into hard law: this has been the case, notably, with the adoption of the AI Act (European Commission 2022; Terpan 2015) .

The paradigm of agentic AI is shifting from engineered complex workflows to post-training native models. However, existing agents are typically confined to static, predefined action spaces--such as exclusively using APIs, GUI events, or robotic commands. This rigidity limits their adaptability in dynamic environments where the optimal granularity of interaction varies contextually. To bridge this gap, we propose CrossAgent, a unified agentic model that masters heterogeneous action spaces and autonomously selects the most effective interface for each step of a trajectory. We introduce a comprehensive training pipeline that integrates cold-start supervised fine-tuning with a Multi-Turn Group Relative Policy Optimization (GRPO) algorithm. This approach enables the agent to learn adaptive action switching--balancing high-level efficiency with low-level precision--without human-specified rules. Extensive experiments on over 800 tasks in the open-world Minecraft environment demonstrate that CrossAgent achieves state-of-the-art performance. By dynamically leveraging the strengths of diverse action spaces, our model significantly outperforms fixed-action baselines, exhibiting superior generalization and efficiency in long-horizon reasoning. All code and models are available at https://github.com/CraftJarvis/OpenHA

The growing adoption of Industrial Internet of Things (IIoT) technologies enables automated, real-time collection of manufacturing process data, unlocking new opportunities for data-driven product development. Current data-driven methods are generally applied within specific domains, such as design or manufacturing, with limited exploration of integrating design features and manufacturing process data. Since design decisions significantly affect manufacturing outcomes, such as error rates, energy consumption, and processing times, the lack of such integration restricts the potential for data-driven product design improvements. This paper presents a data-driven approach to mapping and analyzing the relationship between design features and manufacturing process data. A comprehensive system architecture is developed to ensure continuous data collection and integration. The linkage between design features and manufacturing process data serves as the basis for developing a machine learning model that enables automated design improvement suggestions. By integrating manufacturing process data with sustainability metrics, this approach opens new possibilities for sustainable product development.