Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design

Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives -- binding affinity and druggability -- which single optimization steps rarely improve together. To quantify this difficulty, we introduce two diagnostic metrics: the first measures how often a single edit improves both objectives, and the second measures how often a gain on one objective comes with a loss on the other. Applying these diagnostics to current LLM-agent pipelines exposes a consistent failure mode: the agent performs molecular editing without knowing how the pocket-ligand complex responds to local modifications, thus rarely achieving joint improvement. Inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, we propose \textbf{PROBE}, an optimization framework built around edit-response probing. PROBE first decomposes the ligand into editable sites and builds a pocket-specific \textbf{site map} that flags where joint gains are plausible, where the two objectives are likely in tension, and where liability substructures should be changed; it then performs controlled probe edits whose responses are distilled into an \textbf{EditManual}. Guided by the site map and EditManual, PROBE runs an iterative multi-agent loop in which an affinity agent, a druggability agent, and a co-optimization agent jointly produce edits. On the CrossDocked2020 benchmark, PROBE achieves state-of-the-art performance and substantially mitigates the failure modes exposed by our diagnostics metrics.

ContextFlow: Hierarchical Task-State Alignment for Long-Horizon Embodied Agents

Long-horizon embodied agents increasingly delegate navigation, search, approach, and manipulation to specialist executors. As these executors become stronger, the main bottleneck shifts from local skill execution to maintaining a coherent task frontier across planning, monitoring, memory, and execution. We study task-state misalignment, a task-level consistency failure in which the planner's active stage, runtime evidence, remembered context, and delegated executor no longer justify the same next-step decision. This failure can lead to unsupported handoffs, stage lock, executor-context mismatch, and unnecessary replanning. We propose ContextFlow, an inspectable alignment framework that represents stages as explicit contracts, converts runtime observations into evidence packets, and applies scoped updates including continue, refine, transfer, promote, and repair. ContextFlow keeps specialist executors responsible for local closed-loop control while making task-frontier alignment explicit and auditable. Experiments and demonstration traces on long-horizon embodied tasks illustrate how evidence-grounded scoped updates diagnose and mitigate recurring task-state failures.

Diagnosing Multi-step Reasoning Failures in Black-box LLMs via Stepwise Confidence Attribution

Large Language Models have achieved strong performance on reasoning tasks with objective answers by generating step-by-step solutions, but diagnosing where a multi-step reasoning trace might fail remains difficult. Confidence estimation offers a diagnostic signal, yet existing methods are restricted to final answers or require internal model access. In this paper, we introduce Stepwise Confidence Attribution (SCA), a framework for closed-source LLMs that assigns step-level confidence based only on generated reasoning traces. SCA applies the Information Bottleneck principle: steps aligning with consensus structures across correct solutions receive high confidence, while deviations are flagged as potentially erroneous. We propose two complementary methods: (1) NIBS, a non-parametric IB approach measuring consistency without graph structures, and (2) GIBS, a graph-based IB model that learns subgraphs through a differentiable mask to capture logical variability. Extensive experiments on mathematical reasoning and multi-hop question answering show that SCA reliably identifies low-confidence steps strongly correlated with reasoning errors. Moreover, using step-level confidence to guide self-correction improves the correction success rate by up to 13.5\% over answer-level feedback.

Formalize, Don't Optimize: The Heuristic Trap in LLM-Generated Combinatorial Solvers

Large Language Models (LLMs) struggle to solve complex combinatorial problems through direct reasoning, so recent neuro-symbolic systems increasingly use them to synthesize executable solvers. A central design question is how the LLM should represent the solver, and whether it should also attempt to optimize search. We introduce CP-SynC-XL, a benchmark of 100 combinatorial problems (4,577 instances), and evaluate three solver-construction paradigms: native algorithmic search (Python), constraint modeling through a Python solver API (Python + OR-Tools), and declarative constraint modeling (MiniZinc + OR-Tools). We find a consistent representational divergence: Python + OR-Tools attains the highest correctness across LLMs, while MiniZinc + OR-Tools has lower absolute coverage despite using the same OR-Tools back-end. Native Python is the most likely to return a schema-valid solution that fails verification, whereas solver-backed paths preserve higher conditional fidelity. On the heuristic axis, prompting for search optimization yields only small median speed-ups (1.03-1.12x) and a strongly bimodal effect: many instances slow down, and correctness drops sharply on a long tail of problems. A paired code-level audit traces these regressions to a recurring heuristic trap. Under an efficiency-oriented prompt, the LLM may replace complete search with local approximations (Python), inject unverified bounds (Python + OR-Tools), or add redundant declarative machinery that overwhelms or over-constrains the model (MiniZinc + OR-Tools). These findings support a conservative design principle for LLM-generated combinatorial solvers: use the LLM primarily to formalize variables, constraints, and objectives for verified solvers, and separately check any LLM-authored search optimization before use.

PSPA-Bench: A Personalized Benchmark for Smartphone GUI Agent

Smartphone GUI agents execute tasks by operating directly on app interfaces, offering a path to broad capability without deep system integration. However, real-world smartphone use is highly personalized: users adopt diverse workflows and preferences, challenging agents to deliver customized assistance rather than generic solutions. Existing GUI agent benchmarks cannot adequately capture this personalization dimension due to sparse user-specific data and the lack of fine-grained evaluation metrics. To address this gap, we present PSPA-Bench, the benchmark dedicated to evaluating personalization in smartphone GUI agents. PSPA-Bench comprises over 12,855 personalized instructions aligned with real-world user behaviors across 10 representative daily-use scenarios and 22 mobile apps, and introduces a structure-aware process evaluation method that measures agents' personalized capabilities at a fine-grained level. Through PSPA-Bench, we benchmark 11 state-of-the-art GUI agents. Results reveal that current methods perform poorly under personalized settings, with even the strongest agent achieving limited success. Our analysis further highlights three directions for advancing personalized GUI agents: (1) reasoning-oriented models consistently outperform general LLMs, (2) perception remains a simple yet critical capability, and (3) reflection and long-term memory mechanisms are key to improving adaptation. Together, these findings establish PSPA-Bench as a foundation for systematic study and future progress in personalized GUI agents.

DGNet: Discrete Green Networks for Data-Efficient Learning of Spatiotemporal PDEs

Spatiotemporal partial differential equations (PDEs) underpin a wide range of scientific and engineering applications. Neural PDE solvers offer a promising alternative to classical numerical methods. However, existing approaches typically require large numbers of training trajectories, while high-fidelity PDE data are expensive to generate. Under limited data, their performance degrades substantially, highlighting their low data efficiency. A key reason is that PDE dynamics embody strong structural inductive biases that are not explicitly encoded in neural architectures, forcing models to learn fundamental physical structure from data. A particularly salient manifestation of this inefficiency is poor generalization to unseen source terms. In this work, we revisit Green's function theory-a cornerstone of PDE theory-as a principled source of structural inductive bias for PDE learning. Based on this insight, we propose DGNet, a discrete Green network for data-efficient learning of spatiotemporal PDEs. The key idea is to transform the Green's function into a graph-based discrete formulation, and embed the superposition principle into the hybrid physics-neural architecture, which reduces the burden of learning physical priors from data, thereby improving sample efficiency. Across diverse spatiotemporal PDE scenarios, DGNet consistently achieves state-of-the-art accuracy using only tens of training trajectories. Moreover, it exhibits robust zero-shot generalization to unseen source terms, serving as a stress test that highlights its data-efficient structural design.

SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards

Large language models (LLMs) are increasingly deployed as multi-step decision-making agents, where effective reward design is essential for guiding learning. Although recent work explores various forms of reward shaping and step-level credit assignment, a key signal remains largely overlooked: the intrinsic uncertainty of LLMs. Uncertainty reflects model confidence, reveals where exploration is needed, and offers valuable learning cues even in failed trajectories. We introduce SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards, a reinforcement learning framework that incorporates uncertainty directly into the reward design. SELAUR integrates entropy-, least-confidence-, and margin-based metrics into a combined token-level uncertainty estimate, providing dense confidence-aligned supervision, and employs a failure-aware reward reshaping mechanism that injects these uncertainty signals into step- and trajectory-level rewards to improve exploration efficiency and learning stability. Experiments on two benchmarks, ALFWorld and WebShop, show that our method consistently improves success rates over strong baselines. Ablation studies further demonstrate how uncertainty signals enhance exploration and robustness.

Self-Generative Adversarial Fine-Tuning for Large Language Models

Fine-tuning large language models (LLMs) for alignment typically relies on supervised fine-tuning or reinforcement learning from human feedback, both limited by the cost and scarcity of high-quality annotations. Recent self-play and synthetic data approaches reduce this dependence but often rely on heuristic assumptions or ungrounded self-evaluation, which can cause bias accumulation and performance drift. In this paper, we propose Self-Generative Adversarial LLM (SGALM), a unified fine-tuning framework that formulates alignment as a generative adversarial game within a single LLM. SGALM jointly evolves generation and discrimination capabilities without external reward models. Theoretical and empirical results demonstrate that SGALM achieves state-of-the-art performance, serves as an effective alignment algorithm and a robust synthetic data engine.

Semantic Distance Measurement based on Multi-Kernel Gaussian Processes

Semantic distance measurement is a fundamental problem in computational linguistics, providing a quantitative characterization of similarity or relatedness between text segments, and underpinning tasks such as text retrieval and text classification. From a mathematical perspective, a semantic distance can be viewed as a metric defined on a space of texts or on a representation space derived from them. However, most classical semantic distance methods are essentially fixed, making them difficult to adapt to specific data distributions and task requirements. In this paper, a semantic distance measure based on multi-kernel Gaussian processes (MK-GP) was proposed. The latent semantic function associated with texts was modeled as a Gaussian process, with its covariance function given by a combined kernel combining Matérn and polynomial components. The kernel parameters were learned automatically from data under supervision, rather than being hand-crafted. This semantic distance was instantiated and evaluated in the context of fine-grained sentiment classification with large language models under an in-context learning (ICL) setup. The experimental results demonstrated the effectiveness of the proposed measure.

LLM-Empowered Representation Learning for Emerging Item Recommendation

In this work, we tackle the challenge of recommending emerging items, whose interactions gradually accumulate over time. Existing methods often overlook this dynamic process, typically assuming that emerging items have few or even no historical interactions. Such an assumption oversimplifies the problem, as a good model must preserve the uniqueness of emerging items while leveraging their shared patterns with established ones. To address this challenge, we propose EmerFlow, a novel LLM-empowered representation learning framework that generates distinctive embeddings for emerging items. It first enriches the raw features of emerging items through LLM reasoning, then aligns these representations with the embedding space of the existing recommendation model. Finally, new interactions are incorporated through meta-learning to refine the embeddings. This enables EmerFlow to learn expressive embeddings for emerging items from only limited interactions. Extensive experiments across diverse domains, including movies and pharmaceuticals, show that EmerFlow consistently outperforms existing methods.