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Aug 7

The Evolving Role of Large Language Models in Scientific Innovation: Evaluator, Collaborator, and Scientist

Scientific innovation is undergoing a paradigm shift driven by the rapid advancement of Large Language Models (LLMs). As science faces mounting challenges including information overload, disciplinary silos, and diminishing returns on conventional research methods, LLMs are emerging as powerful agents capable not only of enhancing scientific workflows but also of participating in and potentially leading the innovation process. Existing surveys mainly focus on different perspectives, phrases, and tasks in scientific research and discovery, while they have limitations in understanding the transformative potential and role differentiation of LLM. This survey proposes a comprehensive framework to categorize the evolving roles of LLMs in scientific innovation across three hierarchical levels: Evaluator, Collaborator, and Scientist. We distinguish between LLMs' contributions to structured scientific research processes and open-ended scientific discovery, thereby offering a unified taxonomy that clarifies capability boundaries, evaluation criteria, and human-AI interaction patterns at each level. Through an extensive analysis of current methodologies, benchmarks, systems, and evaluation metrics, this survey delivers an in-depth and systematic synthesis on LLM-driven scientific innovation. We present LLMs not only as tools for automating existing processes, but also as catalysts capable of reshaping the epistemological foundations of science itself. This survey offers conceptual clarity, practical guidance, and theoretical foundations for future research, while also highlighting open challenges and ethical considerations in the pursuit of increasingly autonomous AI-driven science. Resources related to this survey can be accessed on GitHub at: https://github.com/haoxuan-unt2024/llm4innovation.

  • 7 authors
·
Jul 15, 2025

Let There Be Claws: An Early Social Network Analysis of AI Agents on Moltbook

Within twelve days of launch, an AI-native social platform exhibits extreme attention concentration, hierarchical role separation, and one-way attention flow, consistent with the hypothesis that stratification in agent ecosystems can emerge rapidly rather than gradually. We analyse publicly observable traces from a 12-day window of Moltbook (28 January -- 8 February 2026), comprising 20,040 posts and 192,410 comments from 15,083 accounts across 759 submolts. We construct co-participation and directed-comment graphs and report reciprocity, community structure, and centrality, alongside descriptive content themes. Under a commenter--post-author tie definition, interaction is strongly asymmetric (reciprocity ~1%), and HITS centrality separates cleanly into hub and authority roles, consistent with broadcast-style attention rather than mutual exchange. Engagement is highly unequal: attention is far more concentrated than production (upvote Gini = 0.992 vs. posting Gini = 0.601), and early-arriving accounts accumulate substantially higher cumulative upvotes prior to exposure-time correction, suggesting rich-get-richer dynamics. Participation is brief and bursty (median observed lifespan 2.48 minutes; 54.8% of posts occur within six peak UTC hours). Embedding-based topic modelling identifies diverse thematic clusters, including technical discussion of memory and identity, onboarding messages, and formulaic token-minting content. These results provide an early structural baseline for large-scale agent--agent social interaction and suggest that familiar forms of hierarchy, amplification, and role differentiation can arise on compressed timescales in agent-facing platforms.

  • 5 authors
·
Feb 22

MoS: Unleashing Parameter Efficiency of Low-Rank Adaptation with Mixture of Shards

The rapid scaling of large language models necessitates more lightweight finetuning methods to reduce the explosive GPU memory overhead when numerous customized models are served simultaneously. Targeting more parameter-efficient low-rank adaptation (LoRA), parameter sharing presents a promising solution. Empirically, our research into high-level sharing principles highlights the indispensable role of differentiation in reversing the detrimental effects of pure sharing. Guided by this finding, we propose Mixture of Shards (MoS), incorporating both inter-layer and intra-layer sharing schemes, and integrating four nearly cost-free differentiation strategies, namely subset selection, pair dissociation, vector sharding, and shard privatization. Briefly, it selects a designated number of shards from global pools with a Mixture-of-Experts (MoE)-like routing mechanism before sequentially concatenating them to low-rank matrices. Hence, it retains all the advantages of LoRA while offering enhanced parameter efficiency, and effectively circumvents the drawbacks of peer parameter-sharing methods. Our empirical experiments demonstrate approximately 8x parameter savings in a standard LoRA setting. The ablation study confirms the significance of each component. Our insights into parameter sharing and MoS method may illuminate future developments of more parameter-efficient finetuning methods.

  • 8 authors
·
Oct 1, 2024

"Who Am I, and Who Else Is Here?" Behavioral Differentiation Without Role Assignment in Multi-Agent LLM Systems

When multiple large language models interact in a shared conversation, do they develop differentiated social roles or converge toward uniform behavior? We present a controlled experimental platform that orchestrates simultaneous multi-agent discussions among 7 heterogeneous LLMs on a unified inference backend, systematically varying group composition, naming conventions, and prompt structure across 12 experimental series (208 runs, 13,786 coded messages). Each message is independently coded on six behavioral flags by two LLM judges from distinct model families (Gemini 3.1 Pro and Claude Sonnet 4.6), achieving mean Cohen's kappa = 0.78 with conservative intersection-based adjudication. Human validation on 609 randomly stratified messages confirmed coding reliability (mean kappa = 0.73 vs. Gemini). We find that (1) heterogeneous groups exhibit significantly richer behavioral differentiation than homogeneous groups (cosine similarity 0.56 vs. 0.85; p < 10^-5, r = 0.70); (2) groups spontaneously exhibit compensatory response patterns when an agent crashes; (3) revealing real model names significantly increases behavioral convergence (cosine 0.56 to 0.77, p = 0.001); and (4) removing all prompt scaffolding converges profiles to homogeneous-level similarity (p < 0.001). Critically, these behaviors are absent when agents operate in isolation, confirming that behavioral diversity is a structured, reproducible phenomenon driven by the interaction of architectural heterogeneity, group context, and prompt-level scaffolding.

  • 1 authors
·
Mar 10

Task-KV: Task-aware KV Cache Optimization via Semantic Differentiation of Attention Heads

KV cache is a widely used acceleration technique for large language models (LLMs) inference. However, its memory requirement grows rapidly with input length. Previous studies have reduced the size of KV cache by either removing the same number of unimportant tokens for all attention heads or by allocating differentiated KV cache budgets for pre-identified attention heads. However, due to the importance of attention heads varies across different tasks, the pre-identified attention heads fail to adapt effectively to various downstream tasks. To address this issue, we propose Task-KV, a method that leverages the semantic differentiation of attention heads to allocate differentiated KV cache budgets across various tasks. We demonstrate that attention heads far from the semantic center (called heterogeneous heads) make an significant contribution to task outputs and semantic understanding. In contrast, other attention heads play the role of aggregating important information and focusing reasoning. Task-KV allocates full KV cache budget to heterogeneous heads to preserve comprehensive semantic information, while reserving a small number of recent tokens and attention sinks for non-heterogeneous heads. Furthermore, we innovatively introduce middle activations to preserve key contextual information aggregated from non-heterogeneous heads. To dynamically perceive semantic differences among attention heads, we design a semantic separator to distinguish heterogeneous heads from non-heterogeneous ones based on their distances from the semantic center. Experimental results on multiple benchmarks and different model architectures demonstrate that Task-KV significantly outperforms existing baseline methods.

  • 3 authors
·
Jan 25, 2025

Molt Dynamics: Emergent Social Phenomena in Autonomous AI Agent Populations

MoltBook is a large-scale multi-agent coordination environment where over 770,000 autonomous LLM agents interact without human participation, offering the first opportunity we are aware of to observe emergent multi-agent coordination dynamics at this population scale. We introduce Molt Dynamics: the emergent agent coordination behaviors, inter-agent communication dynamics, and role specialization patterns arising when autonomous agents operate as decentralized decision-makers in an unconstrained multi-agent environment. Through longitudinal observation of 90,704 active agents over three weeks, we characterize three aspects. First, spontaneous role specialization: network-based clustering reveals six structural roles (silhouette 0.91), though the result primarily reflects core-periphery organization -- 93.5\% of agents occupy a homogeneous peripheral cluster, with meaningful differentiation confined to the active minority. Second, decentralized information dissemination: cascade analysis of 10,323 inter-agent propagation events reveals power-law distributed cascade sizes (α= 2.57 pm 0.02) and saturating adoption dynamics where adoption probability shows diminishing returns with repeated exposures (Cox hazard ratio 0.53, concordance 0.78). Third, distributed cooperative task resolution: 164 multi-agent collaborative events show detectable coordination patterns, but success rates are low (6.7\%, p = 0.057) and cooperative outcomes are significantly worse than a matched single-agent baseline (Cohen's d = -0.88), indicating emergent cooperative behavior is nascent. These findings establish an empirical baseline for coordination dynamics in decentralized autonomous agent systems, with implications for multi-agent system design, agent communication protocol engineering, and AI safety.

  • 2 authors
·
Mar 3

COSTARR: Consolidated Open Set Technique with Attenuation for Robust Recognition

Handling novelty remains a key challenge in visual recognition systems. Existing open-set recognition (OSR) methods rely on the familiarity hypothesis, detecting novelty by the absence of familiar features. We propose a novel attenuation hypothesis: small weights learned during training attenuate features and serve a dual role-differentiating known classes while discarding information useful for distinguishing known from unknown classes. To leverage this overlooked information, we present COSTARR, a novel approach that combines both the requirement of familiar features and the lack of unfamiliar ones. We provide a probabilistic interpretation of the COSTARR score, linking it to the likelihood of correct classification and belonging in a known class. To determine the individual contributions of the pre- and post-attenuated features to COSTARR's performance, we conduct ablation studies that show both pre-attenuated deep features and the underutilized post-attenuated Hadamard product features are essential for improving OSR. Also, we evaluate COSTARR in a large-scale setting using ImageNet2012-1K as known data and NINCO, iNaturalist, OpenImage-O, and other datasets as unknowns, across multiple modern pre-trained architectures (ViTs, ConvNeXts, and ResNet). The experiments demonstrate that COSTARR generalizes effectively across various architectures and significantly outperforms prior state-of-the-art methods by incorporating previously discarded attenuation information, advancing open-set recognition capabilities.

  • 4 authors
·
Aug 1, 2025

Do Modules Stay in Their Lane? Role Drift in Compound LLM Systems

End-to-end reinforcement learning can improve the accuracy of compound LLM systems, but it does not constrain how modules divide labor internally. We identify Role Drift, a failure mode in which modules preserve or improve end-task performance while deviating from their assigned roles through role-violating shortcuts that remain invisible to system-level evaluation. To make role drift observable and controllable, we propose Role Anchor, a regularizer that modulates how much each module deviates from its assigned role during end-to-end training. The key idea is to preserve how the role prompt shifts the module's next-token predictions relative to a neutral prompt, which serves as a proxy for the role's intended effect during training. Experiments on two compound LLM pipelines reveal role drift that accuracy alone fails to detect: a decomposer meant to split a question into sub-questions for a separate solver instead plants the answer in them, and a reader meant to answer from retrieved passages instead falls back on parametric memory. In fact, on the decomposer pipeline this shortcut drives most of the apparent RL gain: 86% of it vanishes once the decomposer is held to its role, indicating that terminal accuracy alone can badly overstate how much a compound system has genuinely learned. Across both pipelines, Role Anchor mitigates role drift at a tunable accuracy cost that varies by pipeline and anchor strength. Additional gradient analysis suggests that the regularizer reduces alignment with the role-drift direction rather than simply suppressing learning.

  • 3 authors
·
Jul 6

Who's Asking? Simulating Role-Based Questions for Conversational AI Evaluation

Language model users often embed personal and social context in their questions. The asker's role -- implicit in how the question is framed -- creates specific needs for an appropriate response. However, most evaluations, while capturing the model's capability to respond, often ignore who is asking. This gap is especially critical in stigmatized domains such as opioid use disorder (OUD), where accounting for users' contexts is essential to provide accessible, stigma-free responses. We propose CoRUS (COmmunity-driven Roles for User-centric Question Simulation), a framework for simulating role-based questions. Drawing on role theory and posts from an online OUD recovery community (r/OpiatesRecovery), we first build a taxonomy of asker roles -- patients, caregivers, practitioners. Next, we use it to simulate 15,321 questions that embed each role's goals, behaviors, and experiences. Our evaluations show that these questions are both highly believable and comparable to real-world data. When used to evaluate five LLMs, for the same question but differing roles, we find systematic differences: vulnerable roles, such as patients and caregivers, elicit more supportive responses (+17%) and reduced knowledge content (-19%) in comparison to practitioners. Our work demonstrates how implicitly signaling a user's role shapes model responses, and provides a methodology for role-informed evaluation of conversational AI.

  • 6 authors
·
Oct 19, 2025

The Granularity Axis: A Micro-to-Macro Latent Direction for Social Roles in Language Models

Large language models (LLMs) are routinely prompted to take on social roles ranging from individuals to institutions, yet it remains unclear whether their internal representations encode the granularity of such roles, from micro-level individual experience to macro-level organizational, institutional, or national reasoning. We show that they do. We define a contrast-based Granularity Axis as the difference between mean macro- and micro-role hidden states. In Qwen3-8B, this axis aligns with the principal axis (PC1) of the role representation space at cosine 0.972 and accounts for 52.6% of its variance, indicating that granularity is the dominant geometric axis organizing prompted social roles. We construct 75 social roles across five granularity levels and collect 91,200 role-conditioned responses over shared questions and prompt variants, then extract role-level hidden states and project them onto the axis. Role projections increase monotonically across all five levels, remain stable across layers, prompt variants, endpoint definitions, held-out splits, and score-filtered subsets, and transfer to Llama-3.1-8B-Instruct. The axis is also causally relevant: activation steering along it shifts response granularity in the predicted direction, with Llama moving from 2.00 to 3.17 on a five-point macro scale under positive steering on prompts that admit local responses. The two models differ in controllability, suggesting that steering depends on each model's default operating regime. Overall, our findings suggest that social role granularity is not merely a stylistic surface feature, but a structured, ordered, and causally manipulable latent direction in role-conditioned language model behavior.

TRIAGE: Role-Typed Credit Assignment for Agentic Reinforcement Learning

Agentic reinforcement learning requires assigning credit to environment-facing actions such as searches, clicks, edits, navigation commands, and object interactions. Standard GRPO uses the final verifier outcome as a uniform advantage over all action tokens. This outcome signal is useful but structurally incomplete: it punishes useful exploration in failed rollouts and reinforces redundant or regressive actions in successful rollouts. We propose TRIAGE, a role-typed credit assignment framework that adds a semantic role axis to outcome credit. A structured judge classifies each segment as decisive progress, useful exploration, no-progress infrastructure, or regression, and a fixed role-conditioned rule maps these labels to bounded segment-level process rewards. This keeps verifier outcomes as the source of optimization direction while correcting the two main blind spots of outcome-only credit. We further show that role-conditioned credit is the optimal segment-level correction expressible from role labels alone -- a projection of the per-segment advantage residual onto the role variable -- so that the fixed role constants reduce advantage estimation error whenever the judge is reliable, and we connect this to lower-variance policy gradients. Across ALFWorld, Search-QA, and WebShop, TRIAGE improves success rates over GRPO for two policy models and outperforms both a scalar judge-derived process reward and an outcome-supervised shared-backbone value baseline. Ablations show that the gain comes from role typing rather than merely adding dense rewards: reliable detection of regression inside successful trajectories is the dominant contributor, while exploration credit provides a consistent secondary gain; on completed ALFWorld and WebShop rollouts, TRIAGE also reduces environment-facing turns by an additional 10.4% and 14.8% relative to GRPO.

LinkedIn LinkedIn
·
Jun 29 2

Weak-to-Strong On-Policy Distillation

On-policy distillation (OPD), which aligns a student with the teacher's token-level distribution on the student's own rollouts, is an effective paradigm for transferring capabilities across LLMs. Prevailing approaches assume a teacher at least as capable as the student: they either distill a larger model into a smaller one, which fails at the frontier where no larger teacher exists, or consolidate multiple domain experts trained from a shared base, which requires costly training at the student's scale. We introduce Weak-to-Strong On-Policy Distillation (W2S-OPD), a simple yet effective OPD framework that improves the strong student by distilling from multiple weak models. W2S-OPD constructs a proxy teacher in logit space from a contrast pair of a positive and a negative model, both smaller than the student and cheap to obtain. Their logit difference isolates the capability direction, which is added to the student's own base model, yielding a proxy teacher that couples this direction while staying distributionally adjacent to the student. The student then distills it by minimizing the per-token reverse KL on its own rollouts. We instantiate the contrast pair as i) a post-RL expert against its pre-RL initialization, isolating the skill RL instills, ii) a larger against a smaller base model, isolating the capability from scale, and iii) a small base model with correct versus wrong hints, isolating the instance-level direction toward the solution. Across four math and three code benchmarks, W2S-OPD outperforms OPD, enables the student to surpass the domain teacher, and keeps improving the student even when every supervision source is weaker. Analysis shows different contrasts yield distinct signals: the post-RL and hint contrasts emphasize reasoning frameworks, while the scale contrast emphasizes the solving procedure. Our code will be available at https://github.com/Yu-Fangxu/W2S-OPD.

When Does Multi-Agent RL Improve LLM Workflows? Workflow, Scale, and Policy-Sharing Tradeoffs

Multi-agent LLM workflows route inference through specialized roles to lift end-task accuracy, but jointly training those roles with reinforcement learning is unstable in ways that are poorly understood. We study when end-to-end RL training of multi-agent LLM workflows improves over their base models, comparing Shared-Policy training, where all roles update one policy, with Isolated-Policy training, where each role has its own parameters. Our experimental matrix spans Eval-Opt, Voting, and Orch-Workers workflows, math and code tasks, and three model scales (0.6B, 1.7B, 4B). We find that multi-agent RL usually improves over base models, but gains depend jointly on workflow, task, and scale, not on policy sharing alone. Isolated-Policy tends to reach higher peak accuracy yet more often falls off a terminal accuracy cliff, while Shared-Policy training does not eliminate failure; it redistributes failure into qualitatively different patterns. We then explain the strongest of these patterns through role-level gradient dynamics induced by workflow topology and policy routing: under Isolated-Policy, parallel same-role agents on shared prompts amplify per-role gradients and drive terminal degradation in Voting and Orch-Workers workflows; under Shared-Policy, asymmetric per-step gradient mass causes the shared policy to be captured by the dominant role, producing different failure signatures by task and workflow. Together, the empirical map and its underlying mechanisms show that policy sharing routes training pressure through different channels rather than offering uniform stability, making it a design choice with workflow- and task-conditional tradeoffs.

ADORA: Training Reasoning Models with Dynamic Advantage Estimation on Reinforcement Learning

Reinforcement learning has become a cornerstone technique for developing reasoning models in complex tasks, ranging from mathematical problem-solving to imaginary reasoning. The optimization of these models typically relies on policy gradient methods, whose efficacy hinges on the accurate estimation of an advantage function. However, prevailing methods typically employ static advantage estimation, a practice that leads to inefficient credit assignment by neglecting the dynamic utility of training samples over time. This limitation results in suboptimal policy updates, which in turn manifest as slower convergence rates and increased learning instability, as models fail to adapt to evolving sample utilities effectively. To address this problem, we introduce ADORA (Advantage Dynamics via Online Rollout Adaptation), a novel framework for policy optimization. ADORA dynamically adjusts the advantage function's weighting by adaptively categorizing training data into temporarily advantageous and disadvantageous samples, based on their evolving utility during online model rollouts. This tailored data differentiation strategy allows ADORA to be seamlessly integrated into existing policy optimization algorithms without significant architectural modifications, enabling the policy to prioritize learning from more informative experiences and thereby achieve more efficient policy updates. Extensive evaluations across diverse model families and varying data scales demonstrate that ADORA is a robust and efficient framework. It significantly enhances long reasoning in both geometric and mathematical tasks, consistently achieving notable performance gains without requiring sensitive hyperparameter tuning.

  • 7 authors
·
Feb 10

ReAct Meets ActRe: When Language Agents Enjoy Training Data Autonomy

Language agents have demonstrated autonomous decision-making abilities by reasoning with foundation models. Recently, efforts have been made to train language agents for performance improvement, with multi-step reasoning and action trajectories as the training data. However, collecting such trajectories still requires considerable human effort, by either artificial annotation or implementations of diverse prompting frameworks. In this work, we propose A^3T, a framework that enables the Autonomous Annotation of Agent Trajectories in the style of ReAct. The central role is an ActRe prompting agent, which explains the reason for an arbitrary action. When randomly sampling an external action, the ReAct-style agent could query the ActRe agent with the action to obtain its textual rationales. Novel trajectories are then synthesized by prepending the posterior reasoning from ActRe to the sampled action. In this way, the ReAct-style agent executes multiple trajectories for the failed tasks, and selects the successful ones to supplement its failed trajectory for contrastive self-training. Realized by policy gradient methods with binarized rewards, the contrastive self-training with accumulated trajectories facilitates a closed loop for multiple rounds of language agent self-improvement. We conduct experiments using QLoRA fine-tuning with the open-sourced Mistral-7B-Instruct-v0.2. In AlfWorld, the agent trained with A^3T obtains a 1-shot success rate of 96%, and 100% success with 4 iterative rounds. In WebShop, the 1-shot performance of the A^3T agent matches human average, and 4 rounds of iterative refinement lead to the performance approaching human experts. A^3T agents significantly outperform existing techniques, including prompting with GPT-4, advanced agent frameworks, and fully fine-tuned LLMs.

  • 6 authors
·
Mar 21, 2024

What Should Data Science Education Do with Large Language Models?

The rapid advances of large language models (LLMs), such as ChatGPT, are revolutionizing data science and statistics. These state-of-the-art tools can streamline complex processes. As a result, it reshapes the role of data scientists. We argue that LLMs are transforming the responsibilities of data scientists, shifting their focus from hands-on coding, data-wrangling and conducting standard analyses to assessing and managing analyses performed by these automated AIs. This evolution of roles is reminiscent of the transition from a software engineer to a product manager. We illustrate this transition with concrete data science case studies using LLMs in this paper. These developments necessitate a meaningful evolution in data science education. Pedagogy must now place greater emphasis on cultivating diverse skillsets among students, such as LLM-informed creativity, critical thinking, AI-guided programming. LLMs can also play a significant role in the classroom as interactive teaching and learning tools, contributing to personalized education. This paper discusses the opportunities, resources and open challenges for each of these directions. As with any transformative technology, integrating LLMs into education calls for careful consideration. While LLMs can perform repetitive tasks efficiently, it's crucial to remember that their role is to supplement human intelligence and creativity, not to replace it. Therefore, the new era of data science education should balance the benefits of LLMs while fostering complementary human expertise and innovations. In conclusion, the rise of LLMs heralds a transformative period for data science and its education. This paper seeks to shed light on the emerging trends, potential opportunities, and challenges accompanying this paradigm shift, hoping to spark further discourse and investigation into this exciting, uncharted territory.

  • 4 authors
·
Jul 6, 2023