The prediction of quantum dynamical responses lies at the heart of modern physics. Yet, modeling these time-dependent behaviors remains a formidable challenge because quantum systems evolve in high-dimensional Hilbert spaces, often rendering traditional numerical methods computationally prohibitive. While large language models have achieved remarkable success in sequential prediction, quantum dynamics presents a fundamentally different challenge: forecasting the entire temporal evolution of quantum systems rather than merely the next element in a sequence. Existing neural architectures such as recurrent and convolutional networks often require vast training datasets and suffer from spurious oscillations that compromise physical interpretability. In this work, we introduce a fundamentally new approach: Kolmogorov Arnold Networks (KANs) augmented with physics-informed loss functions that enforce the Ehrenfest theorems. Our method achieves superior accuracy with significantly less training data: it requires only 5.4 percent of the samples (200) compared to Temporal Convolution Networks (3,700). We further introduce the Chain of KANs, a novel architecture that embeds temporal causality directly into the model design, making it particularly well-suited for time series modeling. Our results demonstrate that physics-informed KANs offer a compelling advantage over conventional black-box models, maintaining both mathematical rigor and physical consistency while dramatically reducing data requirements.

Antimicrobial resistance (AMR) is projected to cause up to 10 million deaths annually by 2050, underscoring the urgent need for new antibiotics. Here we present ApexAmphion, a deep-learning framework for de novo design of antibiotics that couples a 6.4-billion-parameter protein language model with reinforcement learning. The model is first fine-tuned on curated peptide data to capture antimicrobial sequence regularities, then optimised with proximal policy optimization against a composite reward that combines predictions from a learned minimum inhibitory concentration (MIC) classifier with differentiable physicochemical objectives. In vitro evaluation of 100 designed peptides showed low MIC values (nanomolar range in some cases) for all candidates (100% hit rate). Moreover, 99 our of 100 compounds exhibited broad-spectrum antimicrobial activity against at least two clinically relevant bacteria. The lead molecules killed bacteria primarily by potently targeting the cytoplasmic membrane. By unifying generation, scoring and multi-objective optimization with deep reinforcement learning in a single pipeline, our approach rapidly produces diverse, potent candidates, offering a scalable route to peptide antibiotics and a platform for iterative steering toward potency and developability within hours.

Large Language Models (LLMs) have excelled in question-answering (QA) tasks within single domains. However, their reasoning and coordination capabilities in complex, multi-stage scenarios remain underexplored. Existing benchmarks typically focus on isolated tasks or narrow domains, overlooking models' abilities for multi-stage collaboration and optimization without explicit external guidance. To bridge this gap, we propose \textbf{MSCoRe}, a novel benchmark comprising 126696 domain-specific QA instances spanning scenarios in automotive, pharmaceutical, electronics, and energy sectors. The dataset is created using a structured three-phase pipeline: dynamic sampling, iterative question-answer generation, and a multi-level quality assessment to ensure data quality. Tasks are further categorized into three difficulty levels according to stage coverage and complexity. With MSCoRe, we have conducted a comprehensive evaluation of various state-of-the-art LLM agents. The commercial models performed best across all tasks and scenarios, but a notable gap in ROUGE scores remains between simple and complex tasks. We also tested the models' robustness and found that their performance is negatively affected by noisy data. MSCoRe provides a valuable new resource for the community to evaluate and improve multi-stage reasoning in LLM agents. The code and data are available at https://github.com/D3E0-source/MSCoRE.

Combinatorial optimization (CO) problems, central to decision-making scenarios like logistics and manufacturing, are traditionally solved using problem-specific algorithms requiring significant domain expertise. While large language models (LLMs) have shown promise in automating CO problem solving, existing approaches rely on intermediate steps such as code generation or solver invocation, limiting their generality and accessibility. This paper introduces a novel framework that empowers LLMs to serve as end-to-end CO solvers by directly mapping natural language problem descriptions to solutions. We propose a two-stage training strategy: supervised fine-tuning (SFT) imparts LLMs with solution generation patterns from domain-specific solvers, while a feasibility-and-optimality-aware reinforcement learning (FOARL) process explicitly mitigates constraint violations and refines solution quality. Evaluation across seven NP-hard CO problems shows that our method achieves a high feasibility rate and reduces the average optimality gap to 1.03-8.20% by tuning a 7B-parameter LLM, surpassing both general-purpose LLMs (e.g., GPT-4o), reasoning models (e.g., DeepSeek-R1), and domain-specific heuristics. Our method establishes a unified language-based pipeline for CO without extensive code execution or manual architectural adjustments for different problems, offering a general and language-driven alternative to traditional solver design while maintaining relative feasibility guarantees.

Agentic Software Engineering (SE 3.0) represents a new era where intelligent agents are tasked not with simple code generation, but with achieving complex, goal-oriented SE objectives. To harness these new capabilities while ensuring trustworthiness, we must recognize a fundamental duality within the SE field in the Agentic SE era, comprising two symbiotic modalities: SE for Humans and SE for Agents. This duality demands a radical reimagining of the foundational pillars of SE (actors, processes, tools, and artifacts) which manifest differently across each modality. We propose two purpose-built workbenches to support this vision. The Agent Command Environment (ACE) serves as a command center where humans orchestrate and mentor agent teams, handling outputs such as Merge-Readiness Packs (MRPs) and Consultation Request Packs (CRPs). The Agent Execution Environment (AEE) is a digital workspace where agents perform tasks while invoking human expertise when facing ambiguity or complex trade-offs. This bi-directional partnership, which supports agent-initiated human callbacks and handovers, gives rise to new, structured engineering activities (i.e., processes) that redefine human-AI collaboration, elevating the practice from agentic coding to true agentic software engineering. This paper presents the Structured Agentic Software Engineering (SASE) vision, outlining several of the foundational pillars for the future of SE. The paper culminates in a research roadmap that identifies a few key challenges and opportunities while briefly discussing the resulting impact of this future on SE education. Our goal is not to offer a definitive solution, but to provide a conceptual scaffold with structured vocabulary to catalyze a community-wide dialogue, pushing the SE community to think beyond its classic, human-centric tenets toward a disciplined, scalable, and trustworthy agentic future.

People often ask questions with false assumptions, a type of question that does not have regular answers. Answering such questions requires first identifying the false assumptions. Large Language Models (LLMs) often generate misleading answers to these questions because of hallucinations. In this paper, we focus on identifying and answering questions with false assumptions in several domains. We first investigate whether the problem reduces to fact verification. Then, we present an approach leveraging external evidence to mitigate hallucinations. Experiments with five LLMs demonstrate that (1) incorporating retrieved evidence is beneficial and (2) generating and validating atomic assumptions yields more improvements and provides an interpretable answer by pinpointing the false assumptions.

Aligning large language models (LLMs) with human preferences has become a critical step in their development. Recent research has increasingly focused on test-time alignment, where additional compute is allocated during inference to enhance LLM safety and reasoning capabilities. However, these test-time alignment techniques often incur substantial inference costs, limiting their practical application. We are inspired by the speculative sampling acceleration, which leverages a small draft model to efficiently predict future tokens, to address the efficiency bottleneck of test-time alignment. We introduce the reward-shifted speculative sampling (SSS) algorithm, in which the draft model is aligned with human preferences, while the target model remains unchanged. We theoretically demonstrate that the distributional shift between the aligned draft model and the unaligned target model can be exploited to recover the RLHF optimal solution without actually obtaining it, by modifying the acceptance criterion and bonus token distribution. Our algorithm achieves superior gold reward scores at a significantly reduced inference cost in test-time weak-to-strong alignment experiments, thereby validating both its effectiveness and efficiency.

Rapid scaling of deep learning models has enabled performance gains across domains, yet it introduced several challenges. Federated Learning (FL) has emerged as a promising framework to address these concerns by enabling decentralized training. Nevertheless, communication efficiency remains a key bottleneck in FL, particularly under heterogeneous and dynamic client participation. Existing methods, such as FedAvg and FedProx, or other approaches, including client selection strategies, attempt to mitigate communication costs. However, the problem of choosing the number of clients in a training round remains extremely underexplored. We introduce Intelligent Selection of Participants (ISP), an adaptive mechanism that dynamically determines the optimal number of clients per round to enhance communication efficiency without compromising model accuracy. We validate the effectiveness of ISP across diverse setups, including vision transformers, real-world ECG classification, and training with gradient compression. Our results show consistent communication savings of up to 30\% without losing the final quality. Applying ISP to different real-world ECG classification setups highlighted the selection of the number of clients as a separate task of federated learning.

The computational capabilities of a neural network are widely assumed to be determined by its static architecture. Here we challenge this view by establishing that a fixed neural structure can operate in fundamentally different computational modes, driven not by its structure but by the temporal dynamics of its input signals. We term this principle 'Dynamical Alignment'. Applying this principle offers a novel resolution to the long-standing paradox of why brain-inspired spiking neural networks (SNNs) underperform. By encoding static input into controllable dynamical trajectories, we uncover a bimodal optimization landscape with a critical phase transition governed by phase space volume dynamics. A 'dissipative' mode, driven by contracting dynamics, achieves superior energy efficiency through sparse temporal codes. In contrast, an 'expansive' mode, driven by expanding dynamics, unlocks the representational power required for SNNs to match or even exceed their artificial neural network counterparts on diverse tasks, including classification, reinforcement learning, and cognitive integration. We find this computational advantage emerges from a timescale alignment between input dynamics and neuronal integration. This principle, in turn, offers a unified, computable perspective on long-observed dualities in neuroscience, from stability-plasticity dilemma to segregation-integration dynamic. It demonstrates that computation in both biological and artificial systems can be dynamically sculpted by 'software' on fixed 'hardware', pointing toward a potential paradigm shift for AI research: away from designing complex static architectures and toward mastering adaptive, dynamic computation principles.

Internet of Things (IoT) sensors are ubiquitous technologies deployed across smart cities, industrial sites, and healthcare systems. They continuously generate time series data that enable advanced analytics and automation in industries. However, challenges such as the loss or ambiguity of sensor metadata, heterogeneity in data sources, varying sampling frequencies, inconsistent units of measurement, and irregular timestamps make raw IoT time series data difficult to interpret, undermining the effectiveness of smart systems. To address these challenges, we propose a novel deep learning model, DeepFeatIoT, which integrates learned local and global features with non-learned randomized convolutional kernel-based features and features from large language models (LLMs). This straightforward yet unique fusion of diverse learned and non-learned features significantly enhances IoT time series sensor data classification, even in scenarios with limited labeled data. Our model's effectiveness is demonstrated through its consistent and generalized performance across multiple real-world IoT sensor datasets from diverse critical application domains, outperforming state-of-the-art benchmark models. These results highlight DeepFeatIoT's potential to drive significant advancements in IoT analytics and support the development of next-generation smart systems.