LLM 理论进展

Many real-world optimization problems consist of multiple tightly coupled subproblems whose solutions must be coordinated to achieve high overall performance. However, existing large language model driven automated heuristic design approaches are limited to single-problem settings. In this paper, we propose CoupleEvo. CoupleEvo proposes three evolutionary coordination strategies to evolve heuristics for coupled optimization problems: the sequential strategy evolves heuristics for one subproblem after the other; the iterative strategy alternates the evolution of heuristics for different subproblems over successive generations; and the integrated strategy evolves heuristics for all problems simultaneously. The approach is evaluated on two representative coupled optimization problems. Experimental results show that decomposition-based strategies (sequential and iterative) provide more stable convergence and higher solution quality, while the integrated evolution strategy suffers from increased search complexity and variability. These findings highlight the importance of coordinating evolutionary search across interdependent subproblems and demonstrate the potential of LLM-driven heuristic design for complex coupled optimization problems. The code is available: https://github.com/tb-git-kit-research/CoupleEvo.

Mechanistic interpretability has revealed how concepts are encoded in large language models (LLMs), but emotional content remains poorly understood at the mechanistic level. We study whether LLMs process emotional valence through dedicated internal structure or through surface token matching. Using activation patching and steering on open-source LLMs, we find that negative and positive valence are processed at different network depths. Negative outcomes localize to early layers while positive outcomes peak at mid-to-late layers. Holding topic fixed while flipping valence produces sign-opposite responses, ruling out topic detection. Steering with the good-news direction at the identified layers shifts neutral prompts toward positive valence, showing these layers encode valence as a manipulable direction. Emotional valence in LLMs is localized, causal and steerable, making it a concrete target for interpretability-based oversight.

The "Locate-then-Update" paradigm has become a predominant approach in the post-training of large language models (LLMs), identifying critical components via mechanistic interpretability for targeted parameter updates. However, this paradigm rests on a fundamental yet unverified assumption: can mechanisms derived from current static parameters reliably guide future dynamic parameter updates? To investigate this, we systematically track the structural evolution of Transformer circuits throughout the supervised fine-tuning (SFT) process, revealing the underlying dynamics of task mechanisms. We introduce three novel metrics-Circuit Distance, Circuit Stability, and Circuit Conflict-to analyze circuit evolution across three dimensions: neural migration, semantic stability, and cross-task interference. Our empirical results reveal that circuits inherently exhibit "Free Evolution" during parameter updates. Consequently, static mechanisms extracted from current states inevitably suffer from temporal latency, making them fundamentally inadequate for guiding future states. Moreover, by deconstructing the "illusion of effectiveness" in existing methods, this work underscores the necessity of "foresight" in mechanistic localization and proposes a predictive framework for future research.

Weight decay is widely used as a regularizer in large language models, yet its precise role in shaping Transformer loss landscapes remains theoretically underexplored. This paper provides the first rigorous functional-analytic characterization of the standard Transformer objective--cross-entropy loss with $L^2$ regularization--by proving it satisfies Villani's criteria for coercive energy functions. Specifically, we show that the regularized loss $\mathcal{F}$ is infinitely differentiable, grows at least quadratically, has Gaussian-integrable tails, and satisfies the differential growth condition $-Δ\mathcal{F} + \tfrac{1}{s}\|\nabla\mathcal{F}\|^{2} \to \infty$ as $\|θ\| \to \infty$ for all $s>0$. From this structure, we derive explicit log-Sobolev and Poincaré constants $C_{\mathrm{LS}} \leq λ^{-1} + d/λ^{2}$, linking the regularization strength $λ$ and model dimension $d$ to finite-time convergence guarantees for noisy stochastic gradient descent and PAC-Bayesian generalization bounds that tighten with increasing $λ$. To validate our theory, we introduce a scalable Villani diagnostic $Ψ_s(θ) = -Δ\mathcal{F} + s^{-1}\|\nabla \mathcal{F}\|^2$ and estimate it efficiently using Hutchinson trace probes in models with over 100M parameters. Experiments on GPT-Neo-125M across Penn Treebank and WikiText-103 confirm the predicted quadratic growth of $Ψ_s$, spectral inflation of the Hessian, and exponential convergence behavior consistent with our log-Sobolev analysis. These results demonstrate that weight decay not only improves generalization empirically but also establishes the mathematical conditions required for fast Langevin mixing and theoretically grounded curvature-aware optimization in deep learning.

Large language model (LLM) agents are increasingly used to operate browsers, files, code and tools, making personal assistants a natural deployment target. Yet personal agents face a privacy-cost-capability tension: cloud models execute multi-step workflows well but expose sensitive intermediate context to external APIs, while local models preserve privacy but remain less reliable. Both settings also pay repeatedly for long skill prompts and growing histories. We propose constant-context skill learning, a context-to-weights framework for recurring agent workflows: reusable procedures are learned in lightweight task-family modules, while inference conditions only on the current observation and a compact state block. A deterministic tracker renders this state block from task progress and supplies aligned subgoal rewards, so each module can be trained with step-level SFT and refined through online RL. Across ALFWorld, WebShop, and SciWorld, our agents achieve strong performance across Qwen3-4B, Qwen3-8B and Llama-3.1-8B. With Qwen3-8B, SFT+RL reaches 89.6% unseen success on ALFWorld, 76.8% success on WebShop, and 66.4% unseen success on SciWorld. They match or exceed strong published agent-training results while reducing prompt tokens per turn by 2--7$\times$ relative to controlled ReAct prompting baselines, showing that procedural context can be moved from prompts into weights.

High-quality singing annotations are fundamental to modern Singing Voice Synthesis (SVS) systems. However, obtaining these annotations at scale through manual labeling is unrealistic due to the substantial labor and musical expertise required, making automatic annotation highly necessary. Despite their utility, current automatic transcription systems face significant challenges: they often rely on complex multi-stage pipelines, struggle to recover text-note alignments, and exhibit poor generalization to out-of-distribution (OOD) singing data. To alleviate these issues, we present VocalParse, a unified singing voice transcription (SVT) model built upon a Large Audio Language Model (LALM). Specifically, our novel contribution is to introduce an interleaved prompting formulation that jointly models lyrics, melody, and word-note correspondence, yielding a generated sequence that directly maps to a structured musical score. Furthermore, we propose a Chain-of-Thought (CoT) style prompting strategy, which decodes lyrics first as a semantic scaffold, significantly mitigating the context disruption problem while preserving the structural benefits of interleaved generation. Experiments demonstrate that VocalParse achieves state-of-the-art SVT performance on multiple singing datasets. The source code and checkpoint are available at https://github.com/pymaster17/VocalParse.

Continuous-time (CT) Transformers improve irregular and long-range modeling over CT-RNNs by exploiting inputs or outputs embeddings with continuous dynamics. However, the core scaled-dot-product-attention (SDPA) mechanism remains inherently discrete. We propose FLUID (Flexible Unified Information Dynamics), a CT Transformer that incorporates continuous dynamics directly into the attention computation by replacing it with Liquid Attention Network (LAN). LAN reinterprets attention logits as continuous dynamical system and reformulates them as the solution to a linear ODE modulated by input-dependent nonlinear recurrent gates. Theoretically, we establish stability guarantees for LAN dynamics and show that it serves as an interpolating middle ground between SDPA and CT-RNNs, recovering each as special case under well-defined parameterization of its gating functions. LAN also introduces an explicit attention-sink gate to eliminate disproportionate attention mass on uninformative nodes. FLUID replaces standard residual connections with input-dependent Liquid Hyper-Connections to adaptively regulate interlayer information flow. Empirically, we evaluate FLUID on a broad set of learning tasks, including (i) irregular time-series, (ii) long-range modeling, (iii) lane-keeping control of autonomous vehicles, and (iv) learning physical dynamics under a scarce data regime. Across all the tasks, FLUID consistently matches or outperforms CT baselines, achieving improvements of up to 47% in certain scenarios and enhancing generalization under distributional shifts. Additionally, FLUID demonstrates superior noise robustness and a self-correcting inductive bias in autonomous vehicle control. We also provide a detailed analysis of key hyperparameters to guide tuning and show that FLUID occupies an intermediate position among competing approaches in terms of runtime and memory efficiency.

Learning analytics systems increasingly integrate large language models (LLMs) to provide adaptive scaffolding in complex learning environments, yet personalization is often driven by global instructional choices rather than principled alignment with learning theory, limiting effectiveness and pedagogical grounding. In prior work, we examined how structuring and problematizing scaffolding approaches can be instantiated through LLM agents in a scenario-based learning environment for diagnostic reasoning. While both approaches supported learning, we observed systematic differences in learner interaction patterns and clear tendencies indicating that different diagnostic strategies benefited from distinct forms of scaffolding. Building on these findings, we propose a theory-informed scaffolding design grounded in the Knowledge Learning Instruction (KLI) framework, as different diagnostic strategies target different types of knowledge and require different instructional mechanisms. We use KLI to guide the alignment between strategy demands and scaffolding approaches and introduce a KLI-informed hybrid LLM agent that adapts its pedagogical support according to the diagnostic strategy being practiced, rather than applying a single global scaffolding approach. We hypothesize that this design could enable better learning gains.

The empirical success of large language model (LLM) pre-training relies heavily on heuristic stabilization techniques, such as explicit normalization layers and weight decay. While recent constrained optimization approaches that explicitly restrict weights may improve numerical stability and performance, the mechanism and motivation for adding constraints still remain elusive. This paper systematically demystifies the role of explicit manifold constraints in LLM pre-training. By introducing the Msign-Aligned Constrained Riemannian Optimizer (MACRO)-a provably convergent, single-loop optimization framework-our study disentangles weight regularization heuristics from interacting mechanisms like RMS normalization and decoupled weight decay. Theoretical analyses and comprehensive empirical evaluations reveal that manifold constraints independently bound forward activation scales and enforce stable rotational equilibrium, thereby subsuming the roles of these heuristic mechanisms. Evaluations on large-scale LLM architectures demonstrate that MACRO achieves highly competitive performance while rigorously preserving the theoretical guarantees of exact Riemannian optimization.

The rapid adoption of large language models (LLMs) has created significant challenges for efficient inference at scale. Unlike traditional workloads, LLM inference is constrained by both computation and the memory overhead of key-value (KV) caching, which accelerates decoding but quickly exhausts GPU memory. In this paper, we introduce the first queueing-theoretic framework that explicitly incorporates both computation and GPU memory constraints into the analysis of LLM inference. Based on this framework, we derive rigorous stability and instability conditions that determine whether an LLM inference service can sustain incoming demand without unbounded queue growth. This result offers a powerful tool for system deployment, potentially addressing the core challenge of GPU provisioning. By combining an estimated request arrival rate with our derived stable service rate, operators can calculate the necessary cluster size to avoid both costly over-purchasing and performance-violating under-provisioning. We further validate our theoretical predictions through extensive experiments in real GPU production environments. Our results show that the predicted stability conditions are highly accurate, with deviations typically within 10%.

Transformer based pre-trained large language models have become ubiquitous. There is increasing evidence to suggest that even with large scale pre-training, these models do not capture complete compositional context and certainly not, the full human analogous context. Besides, by the very nature of the architecture, these models hallucinate, are difficult to maintain, are not easily interpretable and require enormous compute resources for training and inference. Here, we describe Gyan, an explainable language model based on a novel non-transformer architecture, without any of these limitations. Gyan achieves SOTA performance on 3 widely cited data sets and superior performance on two proprietary data sets. The novel architecture decouples the language model from knowledge acquisition and representation. The model draws on rhetorical structure theory, semantic role theory and knowledge-based computational linguistics. Gyan's meaning representation structure captures the complete compositional context and attempts to mimic humans by expanding the context to a 'world model'. AI model adoption critically depends on trust and transparency especially in mission critical use cases. Collectively, our results demonstrate that it is possible to create models which are trustable and reliable for mission critical tasks. We believe our work has tremendous potential for guiding the development of transparent and trusted architectures for language models.

Large Language Models (LLMs) frequently generate plausible but non-factual content, a phenomenon known as hallucination. While existing detection methods typically rely on computationally expensive sampling-based consistency checks or external knowledge retrieval, we propose a new method that treats the LLM as a black-box dynamical system. By projecting LLM responses into a high-dimensional manifold via an embedding model, we characterize the resulting vector sequences as observable realizations of the model's latent state-space dynamics. Leveraging Koopman operator theory, we fit the transition operators for both factual and hallucinated regimes and define a differential residual score based on their respective prediction errors. To accommodate varying user requirements and domain-specific sensitivities, we introduce a preference-aware calibration mechanism that optimizes the classification threshold based on a small set of demonstrations. This approach enables low-cost hallucination detection in a single-sample pass, avoiding the need for secondary sampling or external grounding. Extensive testing across three data benchmarks demonstrates that our method achieves state-of-the-art performance with reduced resource overhead.

Transformer architectures have been widely adopted for time series forecasting, yet whether the representational mechanisms that make them powerful in NLP actually engage on time series data remains unexplored. The persistent competitiveness of simple linear models such as DLinear has fueled ongoing debate, but no mechanistic explanation for this phenomenon has been offered. We address this gap by applying sparse autoencoders (SAEs), a tool from mechanistic interpretability, to probe the internal representations of PatchTST. We first establish that a single-layer, narrow-dimensional transformer matches the forecasting performance of deeper configurations across commonly used benchmarks. We then train SAEs on the post-GELU intermediate FFN activations with dictionary sizes ranging from 0.5x to 4.0x the native dimensionality. Expanding the dictionary yields negligible downstream performance change (average 0.214%), with large portions of overcomplete dictionaries remaining inactive. Targeted causal interventions on dominant latent features produce minimal forecast perturbation. Across all evaluated settings, we observe no empirical evidence that the analyzed FFN representations rely on strong superposition. Instead, the representations remain sparse, stable under aggressive dictionary expansion, and largely insensitive to latent interventions. These results demonstrate that superposition is not necessary for competitive performance on standard forecasting benchmarks, suggesting they may not demand the rich compositional representations that drive transformer success in language modeling, and helping explain the persistent competitiveness of simple linear models

Direct Preference Optimization (DPO) has proven to be an effective solution for mitigating hallucination in Multimodal Large Language Models (MLLMs) by learning from preference pairs. One of its key challenges lies in how to transfer the sequence-level preference into fine-grained supervision on visual fidelity. To safeguard vision-related tokens that are prone to hallucination, existing methods typically allocate training emphasis according to the model's self-assessed visual sensitivity signals. However, such sensitivity, estimated by a model still under training, introduces self-referential bias: reinforcing already well-learned visual cues while neglecting hard-to-perceive but critical details, thereby limiting deeper alignment. In this work, we propose an Uncertainty-aware Exploratory Direct Preference Optimization (UE-DPO) method for MLLMs, which enables the model to uncover its cognitive deficiencies and actively explore for self-correction, guided by token-level epistemic uncertainty. Specifically, we first quantify the uncertainty from the model's failure to ground token predictions in the given image. Then, based on an uncertainty-aware exploration intensity, we encourage more learning pressure on visually deficient tokens in preferred samples, and alleviate the over-penalization of beneficial knowledge in dispreferred samples. Further, we provide a theoretical justification for our method, and extensive experiments demonstrate its effectiveness and robustness.

Forecasting innovation, intended as the emergence of new technological combinations, is a fundamental challenge for science and policy. We show that forthcoming combinations leave an early trace in the collective language of patents, with predictive signals detectable even decades in advance. We show that signal is not attributable to any single inventor, but emerges as a collective shift in how technologies are described across thousands of patents. To this end, we introduce TechToken, a transformer-based model that treats technologies, classified by International Patent Classification codes, as words in its vocabulary, learning the language of technologies by embedding these codes during fine-tuning. We define context similarity between code embeddings as a measure of linguistic convergence and show that it accurately predicts first technological combinations. TechToken also improves general representation quality, outperforming state-of-the-art models across different patent-related tasks.

Direct Preference Optimization (DPO), the efficient alternative to PPO-based RLHF, falls short on knowledge-intensive generation: standard preference signals from human annotators or LLM judges exhibit a systematic verbosity bias that rewards fluency over logical correctness. This blindspot leaves a logical alignment gap — SFT models reach NLI entailment of only 0.05-0.22 despite producing fluent text. We propose RLearner-LLM with Hybrid-DPO: an automated preference pipeline that fuses a DeBERTa-v3 NLI signal with a verifier LLM score, removing human annotation while overcoming the "alignment tax" of single-signal optimization. Evaluated across five academic domains (Biology, Medicine, Law) with three base architectures (LLaMA-2-13B, Qwen3-8B, Gemma 4 E4B-it), RLearner-LLM yields up to 6x NLI improvement over SFT, with NLI gains in 11 of 15 cells and consistent answer-coverage gains. On Gemma 4 E4B-it (4.5B effective params), Hybrid-DPO lifts NLI in four of five domains (+11.9% to +2.4x) with faster inference across all five, scaling down to compact base models without losing the alignment-tax mitigation. Our Qwen3-8B RLearner-LLM wins 95% of pairwise comparisons against its own SFT baseline; GPT-4o-mini in turn wins 95% against our concise output — alongside the 69% win the same judge gives a verbose SFT over our DPO model, this replicates verbosity bias on a frontier comparator and motivates logic-aware metrics (NLI, ACR) over LLM-as-a-judge for knowledge-intensive generation.

Reinforcement learning with verifiable rewards has been used to elicit impressive performance from language models in many domains. But, broadly beneficial deployments of AI may require us to train models with strong capabilities in "fuzzy", hard-to-supervise domains. In this paper, we develop methods to align language models in fuzzy domains where human experts are still able to provide high-quality supervision signal, but only for a small number of model outputs, using online natural language feedback. Specifically, we train models by iteratively optimizing against proxy reward signals, stopping at the point of over-optimization, collecting fresh expert supervision, and updating the proxy reward. We construct proxy reward models from language models using in-context learning (ICL) and fine-tuning. We test our methods by eliciting creative writing and alignment research capabilities in Qwen3-8B and Haiku 4.5 respectively. For Qwen3-8B, ICL methods recover up to 35% of performance with 50x fewer expert samples, while fine-tuning methods recover 80% with up to 20x fewer samples and 100% with 3x fewer samples. For Haiku 4.5, ICL methods recover up to 35% of performance with 30x fewer samples, and fine-tuning methods recover 100% with 10x fewer samples. Our results suggest that online natural language feedback can substantially improve the data efficiency of expert supervision.

We introduce a simple yet powerful framework for training large language models. In contrast to the standard autoregressive next-token prediction based on an exact prefix, we propose a perturbation-based procedure that first transforms the prefix into a semantic neighbor and then conditions on this perturbed variant for next-token prediction. This yields a hierarchical model with a pre-post-additive noise structure. Within this framework, we develop a rigorous theory of extrapolability, namely, the capacity of a model class to make reliable predictions for token sequences that lie outside the empirical support of the training corpus. We evaluate the finite-sample performance of the proposed procedure using both synthetic and real-world language data. Results show that the proposed method consistently improves out-of-support prediction while maintaining competitive in-support performance, demonstrating that perturbation offers a practical route to language modeling.

Vision-Language Models (VLMs) have broad potential in privacy-sensitive domains such as healthcare and finance, yet strict data-sharing constraints render centralized training infeasible. Federated Learning mitigates this issue by enabling decentralized training, but practical deployments face challenges due to client heterogeneity in computational resources, application requirements, and model architectures. Under extreme model and data heterogeneity, replacing parameter aggregation with preference-based collaboration offers a more suitable interface, as it eliminates the need for direct parameter or data exchange. Motivated by this, we propose MoR, a federated alignment framework that combines GRPO with Mixture-of-Rewards for heterogeneous VLMs. In MoR, each client locally trains a reward model from local preference annotations, capturing specific evaluation signals without exposing raw data. To combine these heterogeneous supervision signals, MoR introduces a Mixture-of-Rewards mechanism with learned routing, which adaptively fuses client reward models according to the input and alignment objective. The server then optimizes a base VLM using GRPO with a KL penalty to a reference model, enabling preference alignment without requiring client models to share architectures or parameters. Experiments on diverse public vision-language benchmarks demonstrate that MoR consistently outperforms federated alignment baselines in generalization and cross-client adaptability. Our approach provides a scalable solution for privacy-preserving alignment of heterogeneous VLMs under federated settings.

Large language models (LLMs) employ safety mechanisms to prevent harmful outputs, yet these defenses primarily rely on semantic pattern matching. We show that encoding harmful prompts as coherent mathematical problems — using formalisms such as set theory, formal logic, and quantum mechanics — bypasses these filters at high rates, achieving 46%--56% average attack success across eight target models and two established benchmarks. Crucially, the effectiveness depends not on mathematical notation itself, but on whether a helper LLM deeply reformulates the harmful content into a genuine mathematical problem: rule-based encodings that apply mathematical formatting without such reformulation perform no better than unencoded baselines. We introduce a novel Formal Logic encoding that achieves attack success comparable to Set Theory, demonstrating that this vulnerability generalizes across mathematical formalisms. Additional experiments with repeat post-processing confirm that these attacks are robust to simple prompt augmentation. Notably, newer models (GPT-5, GPT-5-Mini) show substantially greater robustness than older models, though they remain vulnerable. Our findings highlight fundamental gaps in current safety frameworks and motivate defenses that reason about mathematical structure rather than surface-level semantics.

As quantum computing transitions from theoretical experimentation to its practical application, the reliability of quantum software has become a critical bottleneck. Traditional static analysis techniques for quantum programs, primarily rule-based linters, are increasingly inadequate; they struggle to keep pace with rapidly evolving APIs and fail to capture complex, context-dependent quantum programming problems. This results in high maintenance overhead and limited detection capabilities. In this paper, we introduce LintQ-LLM+CoT and LintQ-LLM+RAG, novel approaches that redefine the detection of quantum programming problems by employing Large Language Models (LLMs) specialized, respectively, via Chain-of-Thought (CoT) prompting and a Retrieval-Augmented Generation (RAG) system that grounds the model's reasoning in a curated knowledge base of verified quantum programming problems and best practices. We conducted a rigorous and manual comparative evaluation against the state-of-the-art rule-based tool, LintQ, using a corpus of 55 Qiskit programs. Our results show that LLM-based approaches, with and without RAG, outperform LintQ in terms of quantum programming problems detection correctness (precision) and completeness (recall). Overall, LLM-based approaches were more effective than LintQ (F1-score equal to 0.70 and 0.68 vs. 0.41). Furthermore, the RAG-enhanced variant demonstrated a slightly superior precision, effectively reducing false positives. Our findings suggest that LLMs provide a scalable and adaptive foundation for the next generation of linters in quantum software engineering.

Cross-lingual topic modeling aims to discover shared semantic structures across languages, yet existing models depend on sparse bilingual resources and often yield incoherent or weakly aligned topics. Recent LLM-based refinements improve interpretability but are costly, document-level, and prone to hallucination, with prior white-box approaches requiring inaccessible token probabilities. We propose LLM-XTM, a framework that integrates LLM-guided topic refinement with self-consistency uncertainty quantification, enabling black-box, stable, and scalable enhancement of cross-lingual topic models. Experiments on multilingual corpora show that LLM-XTM achieves superior topic coherence and alignment while reducing reliance on bilingual dictionaries and expensive LLM calls.

A reliable language model should be able to signal, prior to generation, when a query falls outside its knowledge. We investigate whether representation geometry can provide such a pre-generation signal by measuring the deviation of hidden states from an answerable reference set, requiring no labeled failure data and no access to model outputs. Across three instruction-tuned models (Llama 3.1-8B, Qwen 2.5-7B, and Mistral-7B-Instruct) and three prompt forms (Math, Fact, Code), we find that geometry primarily encodes task form. Within mathematical prompts, unanswerable inputs consistently deviate from the answerable centroid, yielding strong separation (ROC-AUC 0.78-0.84). This single-pass pre-generation signal outperforms a simple refusal baseline and compares favorably to self-consistency. It also captures cases where models do not explicitly refuse. In contrast, no reliable geometric signal emerges for factual prompts, indicating that the effect is form-conditional rather than universal. Code prompts show large effect sizes with higher variance, suggesting partial generalization beyond mathematical form. A layer-wise analysis reveals that the signal arises in early layers and gradually attenuates toward the output. These results suggest that answerability-related geometry is established before the final stages of generation. Together, these findings indicate that geometric deviation can serve as a lightweight pre-generation signal that is reliable in structured domains with formal answerability constraints, with clear boundaries on where it generalizes.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

A key goal of explainable AI (XAI) is to express the decision logic of large language models (LLMs) in symbolic form and link it to internal mechanisms. Global rule-extraction methods typically learn symbolic surrogates without grounding rules in model circuitry, while mechanistic interpretability can connect behaviors to neuron sets but often depends on hand-crafted hypotheses and expensive neuron-level interventions. We introduce MechaRule, a pipeline that grounds rule extraction in LLM circuits by efficiently localizing sparse neurons called agonists, whose activation neutralization disrupts rule-related behaviors. MechaRule rests on two empirical observations. First, within a fixed baseline/flip regime, sparse agonist effects can be approximately monotone and saturating: a few dominant neuron activations can overtop weaker ones at coarse scales, while overlapping neurons flip many of the same examples. This motivates viewing localization as adaptive group testing driven by a regime-conditional strength predicate with confidence-guided conservative pruning, yielding Theta(k log(N/k) + k) interventions over N candidates when k << N neurons are agonists under the monotone-overtopping abstraction. Second, agonists emerge more reliably when ablations are verified through data splits aligned with close-to-faithful rule behavior; spectral splits remain a useful rule-free fallback, while unfaithful splits degrade localization. Empirically, overtopping appears mainly in learned, task-aligned regimes: on arithmetic and jailbreak tasks across Qwen2 and GPT-J, MechaRule recalls 96.8% of high-effect brute-force agonists in completed comparisons, and suppressing localized agonists reduces arithmetic accuracy and jailbreak success by up to 71.1% and 8.8%, respectively.

Understanding whether deep neural networks are effectively optimized remains challenging, as training occurs in highly nonconvex landscapes and standard metrics provide limited visibility into layer-wise learning quality. This challenge is particularly acute for transformer-based language models, where training is expensive, models are often reused in frozen form, and poorly optimized layers can silently degrade performance. We propose a layer-wise peeling framework for monitoring training dynamics, in which each transformer layer is locally optimized against intermediate representations of the trained model. By constructing lightweight, layer-specific reference solutions and projecting layers onto multiple intermediate outputs via different permutations, we obtain achievable baselines that enable fine-grained diagnosis of under-optimized layers. Experiments on decoder-only transformer models show that these layer-wise reference bounds can match or even surpass the trained model at various stages of training, exposing inefficiencies that remain hidden in aggregate loss curves. We further demonstrate that this analysis remains effective under binarization and quantized settings, where training dynamics are particularly fragile. Across all numerical results, the proposed bounds consistently separate apparent convergence from effective optimality, highlighting optimization opportunities that are invisible when relying on training loss alone.

Large language models (LLMs) have shown promise as interactive agents that solve tasks through extended sequences of environment interactions. While prior work has primarily focused on system-level optimizations or algorithmic improvements, the role of task horizon length in shaping training dynamics remains poorly understood. In this work, we present a systematic empirical study that examines horizon length through controlled task constructions. Specifically, we construct controlled tasks in which agents face identical decision rules and reasoning structures, but differ only in the length of action sequences required for successful completion. Our results reveal that increasing horizon length alone constitutes a training bottleneck, inducing severe training instability driven by exploration difficulties and credit assignment challenges. We demonstrate that horizon reduction is a key principle to address this limitation, stabilizing training and achieving better performance in long-horizon tasks. Moreover, we find that horizon reduction is related to stronger generalization across horizon lengths: models trained under reduced horizons generalize more effectively to longer-horizon variants at inference time, a phenomenon we refer to as horizon generalization.

Large vision-language models (VLMs) have advanced multimodal tasks such as video question answering (QA). However, VLMs face the challenge of selecting frames effectively and efficiently, as standard uniform sampling is expensive and performance may plateau. Inspired by active perception theory, which posits that models gain information by acquiring data that differs from their expectations, we introduce Video Active Perception (VAP), a training-free method to enhance long-form video QA using VLMs. Our approach treats keyframe selection as data acquisition in active perception and leverages a lightweight text-conditioned video generation model to represent prior world knowledge. Empirically, VAP achieves state-of-the-art zero-shot results on long-form or reasoning video QA datasets such as EgoSchema, NExT-QA, ActivityNet-QA, IntentQA, and CLEVRER, achieving an increase of up to 5.6 x frame efficiency by frames per question over standard GPT-4o, Gemini 1.5 Pro, and LLaVA-OV. Moreover, VAP shows stronger reasoning abilities than previous methods and effectively selects keyframes relevant to questions. These findings highlight the potential of leveraging active perception to improve the frame effectiveness and efficiency of long-form video QA.

When copies of the same language model are prompted to debate, they produce diverse phrasings of one perspective rather than diverse perspectives. Multi-agent debate (MAD), and more broadly closed-system reasoning where agents iteratively transform each other's outputs, tends to preserve answer accuracy while degrading the reasoning behind those answers. We name the multi-agent case the Debate Trap and the broader phenomenon the Reasoning Trap, offering a programmatic theory of evidence-grounded reasoning failure.The framework has three parts: (i) SFS (Supported Faithfulness Score), a claim-level metric verifying decomposed atomic claims against provided evidence (decomposer-invariant rankings: Spearman rho=1.0); (ii) EGSR (Evidence-Grounded Socratic Reasoning), replacing adversarial argumentation with evidence-grounded inquiry; (iii) Theorem 1 (DPI Bound): under standard MAD, the chain E -> O^0 -> O^1 -> ... is Markov, and the Data Processing Inequality implies E[I(E;O^{t+1})] <= E[I(E;O^t)]. Three companion results — open-system recovery (Theorem 2), EGSR accumulation (Lemma 2), and vote-aggregation floor (Proposition 1) — partition multi-step LLM reasoning by its information-theoretic relationship to E. Across 16 conditions on SciFact (300 claims) and FEVER (1,000 claims), DebateCV (C13) preserves 88% of baseline accuracy while SFS drops 43%; majority-vote MAD (C15) reduces SFS to 1.7% of baseline (p < 10^{-6}, d = -0.96); EGSR recovers 98%. An R6 cohort study (Korean n=10x30 FEVER; English n=3x200 SciFact) finds inter-rater Fleiss kappa <= +0.018 with 0.8-1.4 Likert intra-rater shifts across language and domain — the human agreement that faithfulness metrics have been calibrated against is not itself stable. We offer one falsifiable conjecture: any closed-system reasoning protocol preserving Theorem 1's Markov structure is, in expectation, subject to the same DPI bound.

A common design pattern in high-quality music generation is to handle structure and fidelity in different representation spaces: a generator first models high-level structure, followed by diffusion-based or neural decoding stages that reconstruct fine details. In this work, we explore an alternative view: both may be progressively modeled within a single deep acoustic-token hierarchy. To study this, we build a 64-layer residual vector quantization (RVQ) acoustic representation and propose a two-stage coarse-to-fine generation framework. A backbone model first generates coarse acoustic tokens for the full track, and a super-resolution model then completes finer tokens within the same acoustic token space. The super-resolution stage works at full-track scale and refines tokens layer by layer while running in parallel over time, leading to a fixed 62-step inference process. To jointly improve lyric alignment and fine-detail reconstruction, we further introduce hybrid-attention training: the alignment objective uses causal attention, while layer-wise refinement uses full attention. A key finding is that text--vocal alignment can emerge within pure acoustic-token language modeling, without requiring a separate semantic token stage. Moreover, initializing the super-resolution model from the trained backbone significantly improves convergence and final quality. Taken together, our results suggest that high-quality music generation can be effectively pursued without separating structure and fidelity into heterogeneous representation spaces. Instead, both can be progressively modeled within a unified acoustic-token hierarchy, pointing toward a simpler and more unified path to high-quality music generation.