Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. However, in computer-aided synthesis planning (CASP), current LLM methodologies are often restricted to single-molecule representations, limiting their application to isolated, single-task scenarios such as precursor prediction. Addressing this gap, we present ChemBART, a BART-based language model that adopts a reaction-centric pre-training strategy. By leveraging a mask-filling pre-training task on holistic reaction expressions (Reactant > Reagent > Product), ChemBART effectively solves a variety of chemical problems, including precursor/reagent generation, temperature-yield regression, and molecular property classification. Building on these capabilities, we demonstrate the integration of ChemBART with Monte Carlo tree search (MCTS) for multi-step synthesis route design, where the model serves to optimize the policy and value functions within a reinforcement learning framework. Beyond single-molecule pre-trained LLMs that are constrained to specific applications, ChemBART unifies diverse chemical tasks to facilitate synthesis planning with comprehensive implementation information. Most significantly, the proposed multi-step synthesis routes and reaction conditions were validated in the wet lab, confirming the discovery of shorter synthetic pathways with a >20% yield improvement over established literature benchmarks. Our work highlights the potential of reaction-focused pre-training and showcases the broad utility of ChemBART in closing the loop between in silico prediction and wet-lab synthesis.
https://arxiv.org/abs/2601.02915
Parallel thinking has emerged as a promising paradigm for enhancing the reasoning capabilities of Large Language Models (LLMs) by exploring multiple reasoning paths simultaneously. However, we identify that parallel thinking via Reinforcement Learning (RL) typically suffers from the mode collapse of reasoning paths, where parallel thinking trajectories degenerate into similar ones. This homogeneity undermines the fundamental motivation of parallel thinking, that is, maintaining multiple hypotheses concurrently to prevent premature loss into a suboptimal solution. In this paper, we propose Diverse Parallel Thinking (DPT), a simple yet effective RL approach for parallel thinking designed to encourage path diversity. DPT rewards the model to develop distinct reasoning strategies by penalizing the prefix similarity of parallel thinking paths, thereby enhancing a more comprehensive exploration of the reasoning space. We conduct various experiments and analyses across multiple reasoning benchmarks to demonstrate the effectiveness of DPT. Results show that DPT successfully outperforms previous parallel thinking methods, achieving state-of-the-art performance over baselines. We validate path diversity as a key element to improve parallel thinking. Our code is available at this https URL.
https://arxiv.org/abs/2610.29501
Biometric recognition often degrades under partial facial vis- ibility, where conventional facial cues are occluded. The forehead region remains consistently visible and contains distinctive crease patterns that can serve as a complementary biometric trait. We present a unified eval- uation of forehead-crease recognition across explainable zero-shot rea- soning, domain-adaptive learning, and trait-specific modeling. FIRE en- ables interpretable zero-shot verification using multimodal large language models, while pretrained face-recognition models are adapted to the fore- head domain through margin-based learning. Under open-set evaluation, the best zero-shot model GPT-4o+FIRE achieves 18.22% EER, while Edge-Forehead achieves 8.30% EER and 54.01% TMR@0.1% FMR. The results show that although MLLMs offer interpretable zero-shot verifi- cation, trait-specific learning remains more effective for robust forehead- crease biometric recognition.
https://arxiv.org/abs/2610.29495
Large language models (LLMs) have shown great potential as general-purpose user simulators for interactive systems. Prior studies have demonstrated that training on high-quality data can substantially improve model reasoning and downstream task performance. However, the upper bound of user simulation is still constrained by the model's reasoning paradigm: native chain-of-thought often degenerates into shallow pattern matching and fails to adequately model the behavioral factors underlying real user decisions. In this paper, we propose OmniSimulator, a novel training framework designed to improve the predictive ability of small LLMs for realistic user simulation on short-video platform environments. Specifically, OmniSimulator organizes behavior-oriented reasoning through a structured schema with five dimensions, carefully selects data from real user-behavior scenarios, and introduces a teacher model to generate high-quality reasoning traces under the proposed schema, helping small models learn behavior-relevant reasoning patterns rather than relying on superficial behavioral correlations. Based on this process, we construct 9,881 high-quality training instances from three months of historical interaction trajectories of 200 real users, averaging about 50 distilled examples per user. Experimental results show that OmniSimulator improves the average score of Qwen3-8B by 34.33%, achieves performance competitive with Claude-Sonnet-4.5, and supports smaller-scale, self-hosted deployment. These results suggest that learning structured behavior-oriented reasoning patterns is a promising direction towards scalable and high-fidelity LLM-based user simulation.
https://arxiv.org/abs/2610.29472
Omni-modal large language models (LLMs) have achieved remarkable progress in audio and video understanding. However, existing models struggle with long-form, multi-speaker videos, especially in understanding the entire video and recognizing who says what and when. To characterize the capability limit of current omni LLMs and guide future model development, we introduce Omnilingual-MsASR, a multilingual, multimodal benchmark for long-form Multi-speaker Automatic Speech Recognition (MsASR) covering six languages, recordings up to 30 minutes, and scenarios with up to 20 speakers. Omnilingual-MsASR provides parallel audio and video inputs to evaluate models' cross-modal consistency and their ability to exploit complementary cues across modalities. Extensive evaluations of leading omni-modal LLMs reveal substantial performance bottlenecks, while their tcpWERs frequently exceed 100%. These findings highlight fine-grained temporal localization, speaker disambiguation, and cross-modal synergy as key challenges for future omni-modal foundation models. Our work is available at this https URL.
https://arxiv.org/abs/2610.29455
Large language model (LLM) agents increasingly use tools to complete tasks in stateful environments. However, many training environments remain largely static apart from changes caused by the agent's own actions, whereas external events introduced by other users, services, or sudden contingencies in real environments can invalidate ongoing plans. To address this gap, we introduce DynaWeave, an automated synthesis framework that transforms existing static tasks into verifiable dynamic scenarios. The framework generates exogenous events relevant to each task, covering changes in task requirements, environment state, and external information. It uses directed acyclic graphs (DAGs) to represent dependencies between events and an execution engine to activate them during agent interaction. A dynamic verifier revises only the evaluation checks affected by events that actually occur and retains all other checks. Using DynaWeave, we collect 2,095 verified interaction trajectories across 36 environments and use them for supervised fine-tuning of Qwen3.5 models. Experiments on Gaia2, CostBench, and ToolMaze show that DynaWeave achieves consistent improvements in overall performance across all three evaluated model sizes, increasing the task completion rate on CostBench by 67.34 percentage points and even exceeding the performance of Gemini-3.1-Pro-Preview on ToolMaze. These results support dynamic scenario synthesis as a practical approach to training agents to adapt to changing environments. Our code is available at this https URL.
https://arxiv.org/abs/2610.29443
Promptable segmentation models such as SAM 3 achieve remarkable open-vocabulary performance but require dedicated architectures, large-scale annotation engines, and task-specific training. We ask a different question: can a general-purpose multimodal large language model (MLLM) segment images directly, without an added segmentation head, mask decoder, or training? We present LLMSeg, a training-free pipeline that turns a vision-capable LLM into a text-prompted image segmenter. LLMSeg decomposes segmentation into three LLM-driven stages. First, detect localizes all instances matching a free-form text query and describes their coarse morphology. Next, segment traces each instance using closed periodic B-splines confined to its detected box. These splines define an outer boundary and optional hole loops. Finally, refine iteratively proposes focus boxes around residual errors and retraces confined splines. The process ends when the mask stabilizes or the pass budget is exhausted. The output is a binary mask with inspectable intermediate geometry. We evaluate LLMSeg across ten referring and reasoning segmentation splits (ReasonSeg and RefCOCO/+/g). We also evaluate open-vocabulary instance segmentation (LVIS, COCO, and SA-Co), semantic segmentation, and zero-shot detection (ODinW13 and RF-100VL). With an off-the-shelf Gemini-3.7-Flash backend, LLMSeg is competitive with and often surpasses the specialist SAM 3 model on identical items. It reaches 71.5 cIoU on ReasonSeg val without additional segmentation-specific training. Backend model updates can improve accuracy without retraining the pipeline. The code is available at this https URL .
https://arxiv.org/abs/2610.29409
Quantization-aware training (QAT) aims to recover reasoning capabilities in low-bit large language models (LLMs). Existing recipes typically supervise the quantized student with the original full-precision model on fixed response sequences. However, the resulting low-bit quantized models still struggle on long-horizon reasoning tasks and often fail to terminate within a token budget that suffices for the full-precision model. We identify two challenges in closing this gap. First, fixed-response supervision leaves a mismatch between training prefixes and those encountered during student generation, and this trajectory divergence grows as responses lengthen. Second, on its own prefixes, the student underpredicts some next-token candidates and overpredicts others, and this distributional misalignment becomes more frequent at high-entropy prefixes. We present OnQ, a low-bit recovery pipeline that combines on-policy distillation and candidate-wise Dynamic KL. Starting from block-wise calibration, the quantized student generates responses and receives full-precision teacher supervision on its own prefixes. Dynamic KL weights forward and reverse KL by each candidate's teacher-student probability ratio to balance correction of under- and overprediction. Across Qwen3-1.7B, 4B, and 8B at 2- and 3-bit precision, OnQ achieves the highest nine-benchmark average, with the largest gains on long-horizon reasoning benchmarks. At 2 bits, it outperforms every baseline on every benchmark at every model size, improving the Qwen3-8B average by 10.26 points over the strongest baseline. It also produces shorter responses with fewer truncations and repetitive errors.
https://arxiv.org/abs/2610.29378
Stance classifiers make errors that can be costly to identify under limited human-review budgets. Prioritizing potentially incorrect predictions remains challenging, particularly across heterogeneous base models. We introduce B-CARE (Blind Classwise Assessment of Relative Evidence for Stance Error Ranking), a prediction-blind framework for identifying high-risk stance predictions. Given only a target and text, a fixed LLM verifier assigns ordinal evidence scores to all candidate stance labels without observing the base model's prediction or confidence. B-CARE constructs a comparative risk score by contrasting the strongest alternative-class evidence with the evidence supporting the predicted class. The resulting classwise evidence profile can be reused across multiple base models without training a separate error detector or calibrating risk scores. We evaluate B-CARE on four stance benchmarks and three heterogeneous base LLMs, covering 12 dataset-model settings and 5,206 unique test instances. Evaluation includes error-ranking discrimination (AUROC and AUPRC), selective prediction (E-AURC), and review effectiveness (ErrorCapture at fixed review budgets). B-CARE achieves a mean AUROC of 0.735 and a mean AUPRC of 0.524, capturing 41.06% of errors within the highest-risk 20% of predictions. Although B-CARE does not uniformly outperform strong confidence-based baselines, it provides a reusable, complementary evidence signal for prioritizing potentially incorrect stance predictions across heterogeneous models.
https://arxiv.org/abs/2610.29350
Mid-training (MT) is a training phase in LLM training pipelines that continues pretraining (PT) on smaller datasets of higher value. Taking the PT and MT phases as a whole, training usually starts with only PT data and then transitions completely to MT data. In this work, we view this complete transition from PT to MT data as a special case of a broader class of data mixing schedules that specify how the proportions of PT and MT tokens in each batch change over training. Under fixed total training compute and MT token budgets, we ask: Is this complete transition to MT data optimal for minimizing final MT loss? We show that the answer depends on the learning rate (LR) schedule: one data schedule may outperform another under one LR schedule, but changing only the LR schedule can reverse the outcome. Specifically, when the LR decays throughout continued training, introducing MT data earlier and mixing it with PT data lowers the final MT loss compared with placing all MT data at the end of training, but this result is reversed if we use constant LR. We therefore study how to jointly choose when to introduce MT data and when to decay the LR through ablation studies, and find that it is better to decay the LR only after MT data enters training. Finally, we develop a theoretical model that explains why the optimal data schedule for a fixed MT token budget depends on the LR schedule.
https://arxiv.org/abs/2610.29348
Large language models (LLMs) are increasingly applied across the scientific discovery pipeline, from synthesizing literature to generating hypotheses to informing experimental design. A unifying principle behind these tasks is the need to continuously update beliefs as evidence accumulates, for which Bayesian inference provides a natural framework. However, existing work assumes that LLMs cannot carry out principled Bayesian belief updating in context, instead relying on simplifications and heuristics. To challenge this assumption, we present a principled evaluation of Bayesian reasoning capabilities in LLMs, analyzing both the model's internal consistency as well as its ability to recover an externally determined posterior. Specifically, we build an evaluation framework spanning qualitative epistemological examples to probe probabilistic coherence, quantitative benchmarks of Bayesian inference capabilities, and analyses of the impact of non-Bayesian updates on downstream task performance. Across different scenarios, we find that LLMs generally violate Bayes' rule when updating their beliefs in context. However, when equipped with modern reasoning abilities and code execution capabilities, their performance drastically improves, enabling even the close approximation of analytically intractable posteriors. Our evaluation shows that current LLMs with access to appropriate tools could already be used to make complex belief updates in scientific discovery, enabling rapid acceleration of the efficiency and scale of AI-powered scientific discovery.
https://arxiv.org/abs/2610.29331
As LLM agents interact in the wild and shape each other's decisions, understanding how they converge toward agreement becomes important. We study this in multi-turn conversations where two LLMs discuss subjective matters, can agree or disagree, and may change their stances. Using a linear classifier on individual conversation activations, we identify an internal representation of agreement. We find that it varies substantially across turns and conversations and does not reliably track external agreement at the individual conversation level. We therefore move beyond the representation of agreement in individual conversations, by aggregating the agreement representation across conversations. Externally, this aggregate view reveals a simple structure: when pooled across conversations, agreement can be predicted well with a Markov process, with agreement at each turn being a direct function of agreement at the previous turn. Similarly, when internal agreement is aggregated, it couples with the external Markov agreement through a power-law mapping, exposing Markovian dynamics in internal representations. Additionally, we find that after a change of stance, models express agreement externally before their internal representations reflect the same shift. These results reveal a joint structure between internal and external agreement that emerges only when internal features are aggregated across conversations. Code available at this https URL.
https://arxiv.org/abs/2610.29328
User-facing LLM agents must identify which behavioral policies apply at each turn, but evaluating every policy with an LLM is costly. We introduce Signals and Queries (S&Q), a lightweight first-stage relevance filter developed for Parlant 4.0 that removes at least 30% of candidate policies before downstream evaluation while preserving high recall. For each policy, an LLM generates activating examples and hard negatives offline. An independent logistic classifier trained on their embeddings then predicts relevance using embeddings and vector dot products, with no per-turn LLM calls. This shifts expensive relevance evaluation to a smaller candidate set, while allowing each policy's classifier to be updated independently. Evaluated against 9,144 LLM-judge relevance labels covering 254 $\tau^2$-bench conversation prefixes and 36 airline policies, S&Q achieves higher precision than top-K and cosine-threshold retrieval at every evaluated recall level, with consistent results across two embedding providers. These findings support inexpensive, per-policy classification as a practical first stage for reducing downstream evaluation workload in customer-facing agents.
https://arxiv.org/abs/2610.29326
Meeting notetakers are increasingly deployed in settings where longitudinal context is available including calendar metadata, prior meetings, emails, slides, and speaker enrollments; however, meeting corpora remain limited in terms of size, domain coverage, and available context. We present OSynth, a large-scale synthetic dataset of simulated organizations comprising 570 hours of meeting audio together with associated artifacts and a latent ground-truth state. In a pairwise comparison, human raters distinguish OSynth meetings from real meeting transcripts with only 56% accuracy based on excerpts of 150-300 words. Across state-of-the-art LLMs, additional context yields significant gains on several entity-sensitive dimensions, demonstrating limitations of contemporary approaches and the potential usefulness of OSynth in developing better-contextualized meeting-understanding systems.
https://arxiv.org/abs/2610.29319
Large language models (LLMs) are increasingly integrated into embodied robotic planning, yet standard benchmarks primarily evaluate end-to-end task completion in nominal environments, obscuring failure origins across the execution stack. We present Alpha, a systematic fault-injection and robustness-evaluation framework for LLM-driven manipulation in simulation. Alpha injects calibrated faults across perception (sensor lag), actuation (grip slip), kinematics (unreachable targets), and planning (planner-output corruption), alongside concurrent conditions. To separate physical vulnerabilities from planner sensitivities, we introduce a matched methodology pairing an LLM agent (Llama-3 via Ollama) against a deterministic Scripted Oracle planner across a balanced 150-episode matrix under identical seeds, geometries, and safety criteria. Across the matrix, the Oracle achieves 64.0% (48/75) success while the LLM achieves 44.0% (33/75) (paired McNemar p = 3.01 x 10^-4). Crucially, excluding planner-output corruption, performance across all physical and kinematic conditions is identical: 55.0% (33/60) for both planners with zero discordant pairs (McNemar p = 1.00). This demonstrates that physical actuator slip, kinematic reach boundaries, and perceptual staleness affect deterministic controllers and LLM planners equivalently. The performance gap is driven entirely by planner-output corruption (100% Oracle vs. 0% LLM), isolating the prompt-to-JSON serialization and validation interface rather than a cognitive reasoning deficit. We also audit 169 historical pilot attempts for transparency.
https://arxiv.org/abs/2610.30197
Dynamic scheduling requires dispatching online arrivals while anticipating future jobs, as poor decisions can compound downstream costs under nonlinear tardiness objectives. We show that a pretrained large language model (LLM) can serve as the exogenous component of a structured world model, forecasting uncertain future job arrivals. Specifically, we exploit an afterstate decomposition, which separates known deterministic shop transitions from uncertain exogenous job arrivals, enabling the LLM to forecast only the latter through a compact belief representation. Building on this, we develop Afterstate World-Model Planning (AWMP), which combines an evolved, belief-conditioned dispatching strategy with short scenario-based rollouts. A surprise-triggered refresh mechanism queries the LLM only when newly observed arrivals deviate sufficiently from previous forecast, and online residual self-calibration further conditions the LLM on its recent forecast errors to handle nonstationary arrivals. Across diverse arrival distributions, AWMP reduces weighted tardiness by 6-21% on dynamic job-shop and 22-46% on flexible job-shop benchmarks, relative to the best of eight classical priority-dispatching rules.
https://arxiv.org/abs/2610.29308
Evolutionary coding agents such as AlphaEvolve are one of the notable successes in using Large Language Models (LLMs) to build AI Scientists. These agents tackle open-ended scientific problems by iteratively improving and evolving programs, leveraging the prior knowledge and reasoning capabilities of LLMs. Despite their success, mutations over programs are mostly low-level upon surface heuristics, without a persistent unit of control. In contrast, science compounds through ideas. In this work, we propose ExpEvolve, which injects idea-level extraction and control into evolution: it discovers and leverages the high-level factors from programs that explain scoring differences among different programs. We characterize theoretical conditions on when discovery with idea factors improves sample efficiency. We also build a practical framework to show that the extracted high-level idea factors are helpful for guiding exploitation from experience and exploration when discovery comes to a plateau. Across 11 open-ended mathematical tasks, ExpEvolve significantly improves the final performance and sample efficiency up to 5.0x. The improvements also transfer to 4 other LLMs and to 6 machine learning tasks from MLS-Bench. Analysis shows that ExpEvolve can discover idea-level factors to provide better exploration and exploitation for evolutionary discovery.
https://arxiv.org/abs/2610.29303
Large language models (LLMs) are increasingly used to support consequential decisions, yet their reliability under equivalent representations of uncertainty remains unclear. Existing work has documented prompt sensitivity, cognitive biases, and confidence miscalibration, but it is still unknown whether high-stakes advice changes when the same probability is expressed through complementary gain and loss frames. We introduce FrameBench-HPS, a controlled benchmark of 2,880 prompts derived from 240 high-stakes scenarios across healthcare, finance, education/career, and legal/consumer-rights domains. Across seven LLMs, gain-loss framing changes the recommendation category in 32.4% of complete groups, with most changes involving uncertainty rather than direct reversals. Human evaluation confirms corresponding shifts in perceived risk and directiveness. Robustness experiments show that framing effects persist under conversational paraphrases and exceed ordinary repeated-generation variability. Probability canonicalization substantially reduces framing sensitivity, identifying probability representation as a practical target for improving consistency in high-stakes LLM decision support.
https://arxiv.org/abs/2610.29294
An LLM multi-agent system (MAS) is only as good as the agents it chooses to trust: its accuracy and cost hinge on its topology, meaning which agents are included and how they communicate. A single task score, however, does not reveal which agents help or hinder performance. We propose Contrastive Attribution Topology Search (CATS), which searches for compact teams within a fixed supergraph of specialized agents. An LLM attributer compares execution traces across candidate topologies and assigns credit to individual agents. CATS uses these credits to update supergraph edges while progressively pruning weak edges and agents, yielding a small team for deployment. With small open-weight models and matched candidate evaluations, CATS improves mean accuracy on BigCodeBench by 5.3 percentage points over score-only heuristic search while using 54\% fewer deployment tokens. On MBPP, CATS matches the strongest baselines with fewer tokens than the other searches. In a HotpotQA prompt-poisoning stress test, CATS excludes all adversarially prompted agents in all three runs, whereas random search retains some at comparable accuracy. Per-agent credit thus supports both team optimization and the pruning of potentially harmful agents.
https://arxiv.org/abs/2610.29292
Managed and wild bees sustain roughly a third of the global food products, yet colonies face mounting stress from climate-change including extreme weather patterns, altered parasite and disease patterns. Timely assessment of colony condition such as understanding colony strength, brood area, honey and pollen storage, comb usage, is essential to adaptive management. However, manual hive frame inspection is slow, costly, and quality depends on scarce expertise. We present an artificial targeted intelligent system framework focusing on edge deployable pipeline that turns hive frame photographs into interpretable and action-oriented inspection report. The pipeline includes an object detector to detect biologically-meaningful comb-cell classes; detections are distilled into structured fact schema; facts are converted into constrained factual text; the text triggers a grounded knowledge-base for interpretations and recommendations. Knowledge-base entries are required to be triggerable by evidence expressed in the fact schema. We built our system based on open source FAIRHiveFrames-1K dataset and favour reproducible, edge-deployable models over large general purpose frontier models. We additionally release FAIRHiveText-1K dataset that turns FAIRHiveFrames-1K dataset into interchangeable facts and text interpretation of the facts, making it easy for further LLM-based research into this area. We also propose a pathway to develop the grounded knowledge-base that will be helpful in providing interpretable and actionable reports from the facts.
https://arxiv.org/abs/2610.29283