arXiv subjects

Kehan Guo

Publications and source records attributed to Kehan Guo.

At least 19 recordsLinked to original sources

arXiv2026

Learning from Synthetic Data without Model Collapse in Iterative Instruction Tuning

Model collapse is a central challenge in learning from synthetic data: as later-generation large language models (LLMs) are trained on an increasing proportion of model-generated data, performance can degrade due to narrowed coverage and accumulated bias. Existing work mainly studies how to bound this degradation. In iterative model evolution, however, the more meaningful objective is to ensure that each successive model improves over its predecessor, which requires diagnosing collapse at a granularity that is actionable for data curation. We study this problem in synthetic data self-improving for instruction tuning. We show that collapse in this setting is not simply uniform performance degradation, but can appear as a polarization of competence, where synthetic training reinforces already strong skills while further degrading weak ones. Motivated by this observation, we propose KITE (Knowledge-boundary Instruction Tuning via Exploration), a two-stage framework that combines failure-guided data generation with boundary-aware uncertainty curation. Experiments across several datasets and multiple open-source LLMs show that KITE yields more stable improvement than strong synthetic-data baselines.

cs.CL↗

arXiv2026

ASAP: Agent-System Co-Design for Wall-Clock-Centered Auto HPO Research for ML Experiments

Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget. Because every HPO tool relies on a surrogate prior that imparts its own inductive bias, individual tools struggle once problems become sufficiently diverse and drift from these priors. Motivated by the reasoning and generalization capabilities of LLMs, recent work has explored using LLMs for HPO and reports improved per-iteration performance. Yet these methods share two limitations with a common origin: they use the LLM as a single-tool replacement evaluated by iteration count. (i) Deployed in place of prior tools, the LLM is itself constrained by its pretraining objective to one family of inductive-biased proposals; this single-source setup still fails to handle the full diversity of problems. (ii) Per-iteration evaluation ignores that, in real runs, LLM inference or tool execution is paid serially on top of model evaluation every round, so iteration-count gains do not translate into end-to-end wall-clock gains. We present ASAP, an agent-system co-design that addresses both limitations. On the agent side, ASAP uses the LLM to integrate a diverse pool of inductive-biased optimizers and to select among their proposals each round. On the system side, ASAP re-architects the loop to reduce end-to-end wall-clock while preserving regret quality: a prefix-stable prompt maximizes KV-cache reuse across rounds; speculation parallelism hides the remaining LLM and tool latency under model evaluation via a relative-error accept test; and a Self-Tuner adapts the speculation threshold from execution logs off the critical path. Extensive experiments on diverse modern HPO tasks show that ASAP consistently outperforms baselines, underscoring the value of tool integration and agent-system co-design.

cs.LG↗

arXiv2026

Reward Transport: Property Control in Flow Matching via Noise-Space Alignment

The coupling in flow matching -- the rule pairing noise vectors with data points -- is typically treated as a computational choice. We show that this coupling can instead serve as an alignment interface: by matching noise and data according to a target molecular property, it embeds controllable structure directly into the learned flow field. Building on this view, we introduce Reward Transport, which uses optimal transport coupling at training time to align a scalar noise-space coordinate with molecular rewards; at inference, varying this coordinate steers the generated distribution without requiring an oracle, reward model, gradient guidance, or additional computation. In the coupling-preserving limit, thresholding this coordinate recovers the Cross-Entropy Method's truncated reward distribution, providing a principled, continuously adjustable distribution-level control knob. Empirically, on ZINC-250K and GuacaMol, sweeping the scalar induces monotone control of logP and consistent QED control over its operating range; most tellingly, the same knob produces opposite structural responses for different targets, growing molecules for logP but shrinking them for QED, which rules out a generic size bias. The interface is complementary to classifier-free guidance and conditional flow matching, while a negative result under epsilon-prediction diffusion clarifies where coupling-level alignment is structurally absent. Code: https://github.com/KehanGuo2/reward-transport

cs.LG↗

arXiv2026

Getting Better at Working With You: Compiling User Corrections into Runtime Enforcement for Coding Agents

Interactive LLM agents are becoming part of daily work, but they do not reliably become easier to work with over time: a correction remembered in one session may still be violated in the next. We study this gap between preference access and preference compliance. In tasks derived from anonymized real-user friction cases, Mem0 memory still leaves 57.5% of applicable preference checks violated. We introduce Test-time Rule Acquisition and Compiled Enforcement (TRACE), a drop-in skill-layer pipeline for coding-agent runtimes that mines user corrections, rewrites them as atomic rules, and compiles them into runtime checks that must pass before an agent completes future tasks. Unlike runtime checks written ahead of time by developers, TRACE skills come from the user's own chat corrections. We evaluate TRACE with simulated user-in-the-loop experiments on ClawArena coding-agent tasks and MemoryArena-derived memory-intensive tasks. On ClawArena, TRACE reduces held-out preference violation from 100.0% to 37.6% on in-distribution tasks and from 100.0% to 2.0% on out-of-distribution tasks. On MemoryArena-derived tasks, TRACE reduces in-distribution violation from 100.0% to 60.5% while matching or exceeding the strongest memory baseline on task pass. These results suggest that compiling corrections into runtime enforcement can address a repeated-friction failure mode that memory alone does not reliably solve, reducing the need for users to restate the same correction across future sessions. Experiment code is available at https://github.com/YujunZhou/TRACE_exp, and the deployable skill is available at https://github.com/YujunZhou/tellonce.

cs.LG↗

arXiv2026

NARRA-Gym for Evaluating Interactive Narrative Agents

Interactive narrative tasks require LLMs to sustain a coherent, evolving story while adapting to a user over multiple turns. However, suitable benchmarks for this setting are limited: existing evaluations often focus on static prompts, isolated story generations, or post-hoc ratings, and therefore miss whether models can jointly manage story generation, long-context state and pacing, character simulation, empathic personalization, and story-grounded artifacts. We introduce NARRA-Gym, an executable evaluation environment that turns a sparse emotional seed into a complete interactive story episode and logs the full model-in-the-loop trajectory, including story construction, memory updates, planning, pacing interventions, and optional artifact synthesis. We evaluate nine frontier LLMs using a controlled LLM-as-judge sweep over eight benchmark personas and a human evaluation in which participants rate customized model outputs. Our results show substantial variation across models, personas, and evaluation dimensions: models that produce fluent stories can still fail on robustness, user experience, or resistance-sensitive personalization. These findings suggest that interactive narrative offers a useful benchmark for evaluating long-horizon, user-adaptive LLM behavior beyond isolated story quality.

cs.CL↗

arXiv2026

PolicyLLM: Towards Excellent Comprehension of Public Policy for Large Language Models

Large Language Models (LLMs) are increasingly integrated into real-world decision-making, including in the domain of public policy. Yet, their ability to comprehend and reason about policy-related content remains underexplored. To fill this gap, we present \textbf{\textit{PolicyBench}}, the first large-scale cross-system benchmark (US-China) evaluating policy comprehension, comprising 21K cases across a broad spectrum of policy areas, capturing the diversity and complexity of real-world governance. Following Bloom's taxonomy, the benchmark assesses three core capabilities: (1) \textbf{Memorization}: factual recall of policy knowledge, (2) \textbf{Understanding}: conceptual and contextual reasoning, and (3) \textbf{Application}: problem-solving in real-life policy scenarios. Building on this benchmark, we further propose \textbf{\textit{PolicyMoE}}, a domain-specialized Mixture-of-Experts (MoE) model with expert modules aligned to each cognitive level. The proposed models demonstrate stronger performance on application-oriented policy tasks than on memorization or conceptual understanding, and yields the highest accuracy on structured reasoning tasks. Our results reveal key limitations of current LLMs in policy understanding and suggest paths toward more reliable, policy-focused models.

cs.CL↗

arXiv2026

Reliable Control-Point Selection for Steering Reasoning in Large Language Models

Steering vectors offer a training-free mechanism for controlling reasoning behaviors in large language models, but constructing effective vectors requires identifying genuine behavioral signals in the model's hidden states. For behaviors that can be toggled via prompts, this is straightforward. However, many reasoning behaviors -- such as self-reflection -- emerge spontaneously and resist prompt-level control. Current methods detect these behaviors through keyword matching in chain-of-thought traces, implicitly assuming that every detected boundary encodes a genuine behavioral signal. We show that this assumption is overwhelmingly wrong: across 541 keyword-detected boundaries, 93.3\% are behaviorally unstable, failing to reproduce the detected behavior under re-generation from the same prefix. We develop a probabilistic model that formalizes intrinsic reasoning behaviors as stochastic events with context-dependent trigger probabilities, and show that unstable boundaries dilute the steering signal. Guided by this analysis, we propose stability filtering, which retains only boundaries where the model consistently reproduces the target behavior. Combined with a content-subspace projection that removes residual question-specific noise, our method achieves 0.784 accuracy on MATH-500 (+5.0 over the strongest baseline). The resulting steering vectors transfer across models in the same architecture family without re-extraction, improving Nemotron-Research-Reasoning-1.5B (+5.0) and DeepScaleR-1.5B-Preview (+6.0). Code is available at https://github.com/zhmzm/stability-steering.

cs.CL↗

arXiv2026

Dual Optimal: Make Your LLM Peer-like with Dignity

Current aligned language models exhibit a dual failure mode we term the Evasive Servant: they sycophantically validate flawed user beliefs while deflecting responsibility with boilerplate disclaimers. We propose the Dignified Peer framework, which counters servility with anti-sycophancy and trustworthiness, and mitigates evasiveness through empathy and creativity. Realizing this agent requires overcoming significant challenges in data supervision, objective collapse, and evaluation bias. We address these issues by introducing the PersonaKnob dataset which features a compositional partial order structure of multiple persona preference. This data is utilized alongside a tolerant constrained Lagrangian DPO algorithm that dynamically balances all persona dimensions to prevent behavioral collapse. Additionally, we employ a psychometrically calibrated Item Response Theory evaluation protocol to disentangle latent model persona capability from confounders like judge biases. Extensive empirical studies demonstrate that our approach successfully build a LLM agent with both dignity and peer.

cs.CL↗

arXiv2026

ProbeLLM: Automating Principled Diagnosis of LLM Failures

Understanding how and why large language models (LLMs) fail is becoming a central challenge as models rapidly evolve and static evaluations fall behind. While automated probing has been enabled by dynamic test generation, existing approaches often discover isolated failure cases, lack principled control over exploration, and provide limited insight into the underlying structure of model weaknesses. We propose ProbeLLM, a benchmark-agnostic automated probing framework that elevates weakness discovery from individual failures to structured failure modes. ProbeLLM formulates probing as a hierarchical Monte Carlo Tree Search, explicitly allocating limited probing budgets between global exploration of new failure regions and local refinement of recurring error patterns. By restricting probing to verifiable test cases and leveraging tool-augmented generation and verification, ProbeLLM grounds failure discovery in reliable evidence. Discovered failures are further consolidated into interpretable failure modes via failure-aware embeddings and boundary-aware induction. Across diverse benchmarks and LLMs, ProbeLLM reveals substantially broader, cleaner, and more fine-grained failure landscapes than static benchmarks and prior automated methods, supporting a shift from case-centric evaluation toward principled weakness discovery.

cs.CL↗

arXiv2026

Alignment Risks from Capability-Seeking RL Training

While most AI alignment research focuses on preventing models from generating explicitly harmful content, a more subtle risk arises from capability-seeking RL training in vulnerable environments. We investigate whether language models, when trained with reinforcement learning (RL) in environments with implicit loopholes, can learn to exploit these flaws to maximize reward, even without being explicitly instructed to do so. To test this, we design a suite of four diverse "vulnerability games," each presenting a structural vulnerability related to context-conditional compliance, proxy metrics, reward tampering, and self-evaluation. Our experiments show that models often learn to exploit these vulnerabilities, discovering opportunistic strategies that increase reward while sometimes preserving or even improving standard task-performance metrics. More critically, we find that these exploitative strategies are not always narrow "tricks": they can transfer in structured but limited ways, propagate from a capable teacher model to other student models through SFT, and in several cases remain more persistent when learned through RL than when distilled through SFT. Our findings show that alignment risks from capability-seeking RL training can be difficult to detect with standard performance monitoring, suggesting that future AI safety work should extend beyond content moderation to auditing and securing training environments, reward mechanisms, and evaluation channels. Code is available at https://github.com/YujunZhou/Capability-seeking-RL-risk.

cs.LG↗

arXiv2025

Evaluating Large Language Models in Scientific Discovery

Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasoning, hypothesis generation, and observation interpretation that drive scientific discovery. We introduce a scenario-grounded benchmark that evaluates LLMs across biology, chemistry, materials, and physics, where domain experts define research projects of genuine interest and decompose them into modular research scenarios from which vetted questions are sampled. The framework assesses models at two levels: (i) question-level accuracy on scenario-tied items and (ii) project-level performance, where models must propose testable hypotheses, design simulations or experiments, and interpret results. Applying this two-phase scientific discovery evaluation (SDE) framework to state-of-the-art LLMs reveals a consistent performance gap relative to general science benchmarks, diminishing return of scaling up model sizes and reasoning, and systematic weaknesses shared across top-tier models from different providers. Large performance variation in research scenarios leads to changing choices of the best performing model on scientific discovery projects evaluated, suggesting all current LLMs are distant to general scientific "superintelligence". Nevertheless, LLMs already demonstrate promise in a great variety of scientific discovery projects, including cases where constituent scenario scores are low, highlighting the role of guided exploration and serendipity in discovery. This SDE framework offers a reproducible benchmark for discovery-relevant evaluation of LLMs and charts practical paths to advance their development toward scientific discovery.

cs.AI↗

arXiv2025

Causally-Enhanced Reinforcement Policy Optimization

Large language models (LLMs) trained with reinforcement objectives often achieve superficially correct answers via shortcut strategies, pairing correct outputs with spurious or unfaithful reasoning and degrading under small causal perturbations. We introduce Causally-Enhanced Policy Optimization (CE-PO), a drop-in reward-shaping framework that augments policy optimization with a differentiable proxy for causal coherence along the generation pathway from prompt (Z) to rationale (X) to answer (Y). CE-PO estimates model-internal influence with Jacobian-based sensitivities, counterfactually hardens these signals to suppress nuisance cues, and fuses the resulting coherence score with task-accuracy feedback via a Minkowski (power-mean) combiner, exposing a single tunable between accuracy and coherence trade-off. The unified reward integrates with PPO/GRPO without architectural changes. Across reasoning benchmarks and causal stress tests, CE-PO reduces reward hacking and unfaithful chain-of-thought while improving robustness to correlation-causation flips and light counterfactual edits, all at near-parity accuracy. Experimental results across 4 datasets show that CE-PO improves accuracy over baselines by 5.49% on average (up to 9.58%), while improving robustness to correlation-causation flips and light counterfactual edits.

cs.LG↗

arXiv2025

ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructions

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction-response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks, and ensures response precision through tool planning and distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the high quality of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the reliable generation of evaluation tasks that more effectively reveal LLM weaknesses in chemistry; and 3) the significant improvement of LLM chemistry capabilities when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs.

cs.CL↗

arXiv2025

Dissecting Logical Reasoning in LLMs: A Fine-Grained Evaluation and Supervision Study

Logical reasoning is a core capability for large language models (LLMs), yet existing benchmarks that rely solely on final-answer accuracy fail to capture the quality of the reasoning process. To address this, we introduce FineLogic, a fine-grained evaluation framework that assesses logical reasoning across three dimensions: overall accuracy, stepwise soundness, and representation-level probing. Leveraging this framework, we conduct a comprehensive study on how different supervision formats in fine-tuning shape reasoning abilities. We fine-tune LLMs on four supervision styles: one in natural language and three symbolic variants. We find a key trade-off: natural language supervision excels at generalization to out-of-distribution and long-chain problems, whereas symbolic supervision is superior at instilling structurally sound, atomic reasoning steps. Furthermore, our probing analysis indicates that fine-tuning primarily refines the model's step-by-step generation process, rather than improving its ability to converge on an answer early. Together, our framework and analysis provide a more rigorous lens for evaluating and improving logical reasoning in LLMs. The code is available at https://github.com/YujunZhou/FineLogic.

cs.CL↗

arXiv2025

AdaReasoner: Adaptive Reasoning Enables More Flexible Thinking in Large Language Models

LLMs often need effective configurations, like temperature and reasoning steps, to handle tasks requiring sophisticated reasoning and problem-solving, ranging from joke generation to mathematical reasoning. Existing prompting approaches usually adopt general-purpose, fixed configurations that work 'well enough' across tasks but seldom achieve task-specific optimality. To address this gap, we introduce AdaReasoner, an LLM-agnostic plugin designed for any LLM to automate adaptive reasoning configurations for tasks requiring different types of thinking. AdaReasoner is trained using a reinforcement learning (RL) framework, combining a factorized action space with a targeted exploration strategy, along with a pretrained reward model to optimize the policy model for reasoning configurations with only a few-shot guide. AdaReasoner is backed by theoretical guarantees and experiments of fast convergence and a sublinear policy gap. Across six different LLMs and a variety of reasoning tasks, it consistently outperforms standard baselines, preserves out-of-distribution robustness, and yield gains on knowledge-intensive tasks through tailored prompts.

cs.AI↗

arXiv2025

On the Trustworthiness of Generative Foundation Models: Guideline, Assessment, and Perspective

Generative Foundation Models (GenFMs) have emerged as transformative tools. However, their widespread adoption raises critical concerns regarding trustworthiness across dimensions. This paper presents a comprehensive framework to address these challenges through three key contributions. First, we systematically review global AI governance laws and policies from governments and regulatory bodies, as well as industry practices and standards. Based on this analysis, we propose a set of guiding principles for GenFMs, developed through extensive multidisciplinary collaboration that integrates technical, ethical, legal, and societal perspectives. Second, we introduce TrustGen, the first dynamic benchmarking platform designed to evaluate trustworthiness across multiple dimensions and model types, including text-to-image, large language, and vision-language models. TrustGen leverages modular components--metadata curation, test case generation, and contextual variation--to enable adaptive and iterative assessments, overcoming the limitations of static evaluation methods. Using TrustGen, we reveal significant progress in trustworthiness while identifying persistent challenges. Finally, we provide an in-depth discussion of the challenges and future directions for trustworthy GenFMs, which reveals the complex, evolving nature of trustworthiness, highlighting the nuanced trade-offs between utility and trustworthiness, and consideration for various downstream applications, identifying persistent challenges and providing a strategic roadmap for future research. This work establishes a holistic framework for advancing trustworthiness in GenAI, paving the way for safer and more responsible integration of GenFMs into critical applications. To facilitate advancement in the community, we release the toolkit for dynamic evaluation.

cs.CY↗

arXiv2025

Beyond Single-Value Metrics: Evaluating and Enhancing LLM Unlearning with Cognitive Diagnosis

Due to the widespread use of LLMs and the rising critical ethical and safety concerns, LLM unlearning methods have been developed to remove harmful knowledge and undesirable capabilities. In this context, evaluations are mostly based on single-value metrics such as QA accuracy. However, these metrics often fail to capture the nuanced retention of harmful knowledge components, making it difficult to assess the true effectiveness of unlearning. To address this issue, we propose UNCD (UNlearning evaluation via Cognitive Diagnosis), a novel framework that leverages Cognitive Diagnosis Modeling for fine-grained evaluation of LLM unlearning. Our dedicated benchmark, UNCD-Cyber, provides a detailed assessment of the removal of dangerous capabilities. Moreover, we introduce UNCD-Agent, which refines unlearning by diagnosing knowledge remnants and generating targeted unlearning data. Extensive experiments across eight unlearning methods and two base models demonstrate that UNCD not only enhances evaluation but also effectively facilitates the removal of harmful LLM abilities.

cs.LG↗

arXiv2025

Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond

The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data, referred to as Spectroscopy Machine Learning (SpectraML), remains relatively underexplored. Modern spectroscopic techniques (MS, NMR, IR, Raman, UV-Vis) generate an ever-growing volume of high-dimensional data, creating a pressing need for automated and intelligent analysis beyond traditional expert-based workflows. In this survey, we provide a unified review of SpectraML, systematically examining state-of-the-art approaches for both forward tasks (molecule-to-spectrum prediction) and inverse tasks (spectrum-to-molecule inference). We trace the historical evolution of ML in spectroscopy, from early pattern recognition to the latest foundation models capable of advanced reasoning, and offer a taxonomy of representative neural architectures, including graph-based and transformer-based methods. Addressing key challenges such as data quality, multimodal integration, and computational scalability, we highlight emerging directions such as synthetic data generation, large-scale pretraining, and few- or zero-shot learning. To foster reproducible research, we also release an open-source repository containing recent papers and their corresponding curated datasets (https://github.com/MINE-Lab-ND/SpectrumML_Survey_Papers). Our survey serves as a roadmap for researchers, guiding progress at the intersection of spectroscopy and AI.

cs.AI↗