It is popular lately to train large language models to be used as chat assistants, but in the conversation between the user and the chat assistant, there are prompts, require multi-turns between the chat assistant and the user. However, there are a number of issues with the multi-turns conversation: The response of the chat assistant is prone to errors and cannot help users achieve their goals; It is difficult for chat assistant to generate responses with different processes based on actual needs for the same command or request; Chat assistant require the use of tools, but the current approach is not elegant and efficient, and the number of tool calls that can be supported is limited. The main reason for these issues is that large language models do not have the thinking ability as a human, lack the reasoning ability and planning ability, and lack the ability to execute plans. To solve these issues, we propose a thinking method based on a built-in chain of thought: In the multi-turns conversation, for each user prompt, the large language model thinks based on elements such as chat history, thinking context, action calls, memory and knowledge, makes detailed reasoning and planning, and actions according to the plan. We also explored how the large language model enhances thinking ability through this thinking method: Collect training datasets according to the thinking method and fine tune the large language model through supervised learning; Train a consistency reward model and use it as a reward function to fine tune the large language model using reinforcement learning, and the reinforced large language model outputs according to this way of thinking. Our experimental results show that the reasoning ability and planning ability of the large language model are enhanced, and the issues in the multi-turns conversation are solved.
Guiding the policy of multi-agent reinforcement learning to align with human common sense is a difficult problem, largely due to the complexity of modeling common sense as a reward, especially in complex and long-horizon multi-agent tasks. Recent works have shown the effectiveness of reward shaping, such as potential-based rewards, to enhance policy alignment. The existing works, however, primarily rely on experts to design rule-based rewards, which are often labor-intensive and lack a high-level semantic understanding of common sense. To solve this problem, we propose a hierarchical vision-based reward shaping method. At the bottom layer, a visual-language model (VLM) serves as a generic potential function, guiding the policy to align with human common sense through its intrinsic semantic understanding. To help the policy adapts to uncertainty and changes in long-horizon tasks, the top layer features an adaptive skill selection module based on a visual large language model (vLLM). The module uses instructions, video replays, and training records to dynamically select suitable potential function from a pre-designed pool. Besides, our method is theoretically proven to preserve the optimal policy. Extensive experiments conducted in the Google Research Football environment demonstrate that our method not only achieves a higher win rate but also effectively aligns the policy with human common sense.
StarCraft II is a complex and dynamic real-time strategy (RTS) game environment, which is very suitable for artificial intelligence and reinforcement learning research. To address the problem of Large Language Model(LLM) learning in complex environments through self-reflection, we propose a Reflection of Episodes(ROE) framework based on expert experience and self-experience. This framework first obtains key information in the game through a keyframe selection method, then makes decisions based on expert experience and self-experience. After a game is completed, it reflects on the previous experience to obtain new self-experience. Finally, in the experiment, our method beat the robot under the Very Hard difficulty in TextStarCraft II. We analyze the data of the LLM in the process of the game in detail, verified its effectiveness.
Medical question answering requires extensive access to specialized conceptual knowledge. The current paradigm, Retrieval-Augmented Generation (RAG), acquires expertise medical knowledge through large-scale corpus retrieval and uses this knowledge to guide a general-purpose large language model (LLM) for generating answers. However, existing retrieval approaches often overlook the importance of factual knowledge, which limits the relevance of retrieved conceptual knowledge and restricts its applicability in real-world scenarios, such as clinical decision-making based on Electronic Health Records (EHRs). This paper introduces RGAR, a recurrence generation-augmented retrieval framework that retrieves both relevant factual and conceptual knowledge from dual sources (i.e., EHRs and the corpus), allowing them to interact and refine each another. Through extensive evaluation across three factual-aware medical question answering benchmarks, RGAR establishes a new state-of-the-art performance among medical RAG systems. Notably, the Llama-3.1-8B-Instruct model with RGAR surpasses the considerably larger, RAG-enhanced GPT-3.5. Our findings demonstrate the benefit of extracting factual knowledge for retrieval, which consistently yields improved generation quality.
Direct Preference Optimization (DPO) demonstrates the advantage of aligning a large language model with human preference using only an offline dataset. However, DPO has the limitation that the KL penalty, which prevents excessive deviation from the reference model, is static throughout the training process. Several methods claim to change this static KL penalty of DPO into a dynamic one, but no approach can adaptively assign different KL penalties for each preference pair. In this paper, we propose $\varepsilon$-Direct Preference Optimization ($\varepsilon$-DPO), which allows adaptive control of the KL penalty strength $\beta$ for each preference pair. Specifically, $\varepsilon$-DPO adaptively controls $\beta$ for each preference pair based on the monotonicity of logits as a preference model under the perturbation of $\beta$ during training. This is equivalent to adjusting the KL penalty by checking whether the change in training-time temperature can lead to better preference confidence as preference models by simply reusing the logit of the current policy and the reference policy. Experimental results show that the simple criterion of $\varepsilon$-DPO for KL penalty relaxation significantly improves DPO compared to most existing direct alignment algorithms on general chatbot benchmarks and reveal that this KL penalty control criterion can reflect confusion as a preference model and provide an efficient KL trade-off, highlighting the significance of instance-level adaptive KL penalty control in DPO.
In Large Language Model (LLM) inference, Key-Value (KV) caches (KV-caches) are essential for reducing time complexity. However, they result in a linear increase in GPU memory as the context length grows. While recent work explores KV-cache eviction and compression policies to reduce memory usage, they often consider uniform KV-caches across all attention heads, leading to suboptimal performance. We introduce BaKlaVa, a method to allocate optimal memory for individual KV-caches across the model by estimating the importance of each KV-cache. Our empirical analysis demonstrates that not all KV-caches are equally critical for LLM performance. Using a one-time profiling approach, BaKlaVa assigns optimal memory budgets to each KV-cache. We evaluated our method on LLaMA-3-8B, and Qwen2.5-7B models, achieving up to a 70\% compression ratio while keeping baseline performance and delivering up to an order-of-magnitude accuracy improvement at higher compression levels.
Generative AI (GenAI) has revolutionized data-driven modeling by enabling the synthesis of high-dimensional data across various applications, including image generation, language modeling, biomedical signal processing, and anomaly detection. Flow-based generative models provide a powerful framework for capturing complex probability distributions, offering exact likelihood estimation, efficient sampling, and deterministic transformations between distributions. These models leverage invertible mappings governed by Ordinary Differential Equations (ODEs), enabling precise density estimation and likelihood evaluation. This tutorial presents an intuitive mathematical framework for flow-based generative models, formulating them as neural network-based representations of continuous probability densities. We explore key theoretical principles, including the Wasserstein metric, gradient flows, and density evolution governed by ODEs, to establish convergence guarantees and bridge empirical advancements with theoretical insights. By providing a rigorous yet accessible treatment, we aim to equip researchers and practitioners with the necessary tools to effectively apply flow-based generative models in signal processing and machine learning.
3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.
In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the application of the Chain-of-Thought (CoT) reasoning model in chemical engineering, starting from 30 experimental data points. By integrating traditional surrogate models like Gaussian processes and random forests with powerful LLMs such as DeepSeek-R1, a hierarchical architecture is proposed. Two CoT-building methods, Large Language Model-Chain of Thought (LLM-CoT) and Machine Learning-Large Language Model-Chain of Thought (ML-LLM-CoT), are studied. The LLM-CoT combines local models DeepSeek-r1:14b and Qwen2:7b with Ollama. The ML-LLM-CoT integrates a pre-trained Gaussian ML model with the LLM-based CoT framework. Our results show that during construction, ML-LLM-CoT is more efficient. It only has 2 points that require rethink and a total of 4 rethink times, while LLM-CoT has 5 points that need to be re-thought and 34 total rethink times. In predicting the solubility of 20 molecules with dissimilar structures, the number of molecules with a prediction deviation higher than 100\% for the Gaussian model, LLM-CoT, and ML-LLM-CoT is 7, 6, and 4 respectively. These results indicate that ML-LLM-CoT performs better in controlling the number of high-deviation molecules, optimizing the average deviation, and achieving a higher success rate in solubility judgment, providing a more reliable method for chemical engineering and molecular property prediction. This study breaks through the limitations of traditional methods and offers new solutions for rapid property prediction and process optimization in chemical engineering.
We present TALKPLAY, a novel multimodal music recommendation system that reformulates recommendation as a token generation problem using large language models (LLMs). By leveraging the instruction-following and natural language generation capabilities of LLMs, our system effectively recommends music from diverse user queries while generating contextually relevant responses. While pretrained LLMs are primarily designed for text modality, TALKPLAY extends their scope through two key innovations: a multimodal music tokenizer that encodes audio features, lyrics, metadata, semantic tags, and playlist co-occurrence signals; and a vocabulary expansion mechanism that enables unified processing and generation of both linguistic and music-relevant tokens. By integrating the recommendation system directly into the LLM architecture, TALKPLAY transforms conventional systems by: (1) unifying previous two-stage conversational recommendation systems (recommendation engines and dialogue managers) into a cohesive end-to-end system, (2) effectively utilizing long conversational context for recommendation while maintaining strong performance in extended multi-turn interactions, and (3) generating natural language responses for seamless user interaction. Our qualitative and quantitative evaluation demonstrates that TALKPLAY significantly outperforms unimodal approaches based solely on text or listening history in both recommendation performance and conversational naturalness.
Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in task transfer, they often struggle to accurately analyze molecular features due to limited knowledge and reasoning capabilities. To address this issue, we present Mol-LLaMA, a large molecular language model that grasps the general knowledge centered on molecules and exhibits explainability and reasoning ability. To this end, we design key data types that encompass the fundamental molecular features, taking into account the essential abilities for molecular reasoning. Further, to improve molecular understanding, we propose a module that integrates complementary information from different molecular encoders, leveraging the distinct advantages of molecular representations. Our experimental results demonstrate that Mol-LLaMA is capable of comprehending the general features of molecules and providing informative responses, implying its potential as a general-purpose assistant for molecular analysis. Our project page is at https://mol-llama.github.io/.
In the era of noisy intermediate-scale quantum (NISQ) computing, Quantum Neural Networks (QNNs) have emerged as a promising approach for various applications, yet their training is often hindered by barren plateaus (BPs), where gradient variance vanishes exponentially as the model size increases. To address this challenge, we propose a new Large Language Model (LLM)-driven search framework, AdaInit, that iteratively searches for optimal initial parameters of QNNs to maximize gradient variance and therefore mitigate BPs. Unlike conventional one-time initialization methods, AdaInit dynamically refines QNN's initialization using LLMs with adaptive prompting. Theoretical analysis of the Expected Improvement (EI) proves a supremum for the search, ensuring this process can eventually identify the optimal initial parameter of the QNN. Extensive experiments across four public datasets demonstrate that AdaInit significantly enhances QNN's trainability compared to classic initialization methods, validating its effectiveness in mitigating BPs.
Autonomous robotic wiping is an important task in various industries, ranging from industrial manufacturing to sanitization in healthcare. Deep reinforcement learning (Deep RL) has emerged as a promising algorithm, however, it often suffers from a high demand for repetitive reward engineering. Instead of relying on manual tuning, we first analyze the convergence of quality-critical robotic wiping, which requires both high-quality wiping and fast task completion, to show the poor convergence of the problem and propose a new bounded reward formulation to make the problem feasible. Then, we further improve the learning process by proposing a novel visual-language model (VLM) based curriculum, which actively monitors the progress and suggests hyperparameter tuning. We demonstrate that the combined method can find a desirable wiping policy on surfaces with various curvatures, frictions, and waypoints, which cannot be learned with the baseline formulation. The demo of this project can be found at: https://sites.google.com/view/highqualitywiping.
Large language model (LLM) applications are evolving beyond simple chatbots into dynamic, general-purpose agentic programs, which scale LLM calls and output tokens to help AI agents reason, explore, and solve complex tasks. However, existing LLM serving systems ignore dependencies between programs and calls, missing significant opportunities for optimization. Our analysis reveals that programs submitted to LLM serving engines experience long cumulative wait times, primarily due to head-of-line blocking at both the individual LLM request and the program. To address this, we introduce Autellix, an LLM serving system that treats programs as first-class citizens to minimize their end-to-end latencies. Autellix intercepts LLM calls submitted by programs, enriching schedulers with program-level context. We propose two scheduling algorithms-for single-threaded and distributed programs-that preempt and prioritize LLM calls based on their programs' previously completed calls. Our evaluation demonstrates that across diverse LLMs and agentic workloads, Autellix improves throughput of programs by 4-15x at the same latency compared to state-of-the-art systems, such as vLLM.
Despite the prevalence of sleep-tracking devices, many individuals struggle to translate data into actionable improvements in sleep health. Current methods often provide data-driven suggestions but may not be feasible and adaptive to real-life constraints and individual contexts. We present HealthGuru, a novel large language model-powered chatbot to enhance sleep health through data-driven, theory-guided, and adaptive recommendations with conversational behavior change support. HealthGuru's multi-agent framework integrates wearable device data, contextual information, and a contextual multi-armed bandit model to suggest tailored sleep-enhancing activities. The system facilitates natural conversations while incorporating data-driven insights and theoretical behavior change techniques. Our eight-week in-the-wild deployment study with 16 participants compared HealthGuru to a baseline chatbot. Results show improved metrics like sleep duration and activity scores, higher quality responses, and increased user motivation for behavior change with HealthGuru. We also identify challenges and design considerations for personalization and user engagement in health chatbots.
Large Language Model (LLM) agents have become increasingly prevalent across various real-world applications. They enhance decision-making by storing private user-agent interactions in the memory module for demonstrations, introducing new privacy risks for LLM agents. In this work, we systematically investigate the vulnerability of LLM agents to our proposed Memory EXTRaction Attack (MEXTRA) under a black-box setting. To extract private information from memory, we propose an effective attacking prompt design and an automated prompt generation method based on different levels of knowledge about the LLM agent. Experiments on two representative agents demonstrate the effectiveness of MEXTRA. Moreover, we explore key factors influencing memory leakage from both the agent designer's and the attacker's perspectives. Our findings highlight the urgent need for effective memory safeguards in LLM agent design and deployment.
Smart contracts are essential to decentralized finance (DeFi) and blockchain ecosystems but are increasingly vulnerable to exploits due to coding errors and complex attack vectors. Traditional static analysis tools and existing vulnerability detection methods often fail to address these challenges comprehensively, leading to high false-positive rates and an inability to detect dynamic vulnerabilities. This paper introduces SmartLLM, a novel approach leveraging fine-tuned LLaMA 3.1 models with Retrieval-Augmented Generation (RAG) to enhance the accuracy and efficiency of smart contract auditing. By integrating domain-specific knowledge from ERC standards and employing advanced techniques such as QLoRA for efficient fine-tuning, SmartLLM achieves superior performance compared to static analysis tools like Mythril and Slither, as well as zero-shot large language model (LLM) prompting methods such as GPT-3.5 and GPT-4. Experimental results demonstrate a perfect recall of 100% and an accuracy score of 70%, highlighting the model's robustness in identifying vulnerabilities, including reentrancy and access control issues. This research advances smart contract security by offering a scalable and effective auditing solution, supporting the secure adoption of decentralized applications.
Role-Playing Agent (RPA) is an increasingly popular type of LLM Agent that simulates human-like behaviors in a variety of tasks. However, evaluating RPAs is challenging due to diverse task requirements and agent designs. This paper proposes an evidence-based, actionable, and generalizable evaluation design guideline for LLM-based RPA by systematically reviewing 1,676 papers published between Jan. 2021 and Dec. 2024. Our analysis identifies six agent attributes, seven task attributes, and seven evaluation metrics from existing literature. Based on these findings, we present an RPA evaluation design guideline to help researchers develop more systematic and consistent evaluation methods.
Usability testing is a fundamental yet challenging (e.g., inflexible to iterate the study design flaws and hard to recruit study participants) research method for user experience (UX) researchers to evaluate a web design. Recent advances in Large Language Model-simulated Agent (LLM-Agent) research inspired us to design UXAgent to support UX researchers in evaluating and reiterating their usability testing study design before they conduct the real human subject study. Our system features an LLM-Agent module and a universal browser connector module so that UX researchers can automatically generate thousands of simulated users to test the target website. The results are shown in qualitative (e.g., interviewing how an agent thinks ), quantitative (e.g., # of actions), and video recording formats for UX researchers to analyze. Through a heuristic user evaluation with five UX researchers, participants praised the innovation of our system but also expressed concerns about the future of LLM Agent-assisted UX study.
The Large Language Model agent workflow enables the LLM to invoke tool functions to increase the performance on specific scientific domain questions. To tackle large scale of scientific research, it requires access to computing resource and parallel computing setup. In this work, we implemented Parsl to the LangChain/LangGraph tool call setup, to bridge the gap between the LLM agent to the computing resource. Two tool call implementations were set up and tested on both local workstation and HPC environment on Polaris/ALCF. The first implementation with Parsl-enabled LangChain tool node queues the tool functions concurrently to the Parsl workers for parallel execution. The second configuration is implemented by converting the tool functions into Parsl ensemble functions, and is more suitable for large task on super computer environment. The LLM agent workflow was prompted to run molecular dynamics simulations, with different protein structure and simulation conditions. These results showed the LLM agent tools were managed and executed concurrently by Parsl on the available computing resource.