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Apr 16

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

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

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

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