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Sep 2

Scaling Agent Learning via Experience Synthesis

While reinforcement learning (RL) can empower large language model (LLM) agents by enabling self-improvement through interaction, its practical adoption remains challenging due to costly rollouts, limited task diversity, unreliable reward signals, and infrastructure complexity, all of which obstruct the collection of scalable experience data. To address these challenges, we introduce DreamGym, the first unified framework designed to synthesize diverse experiences with scalability in mind to enable effective online RL training for autonomous agents. Rather than relying on expensive real-environment rollouts, DreamGym distills environment dynamics into a reasoning-based experience model that derives consistent state transitions and feedback signals through step-by-step reasoning, enabling scalable agent rollout collection for RL. To improve the stability and quality of transitions, DreamGym leverages an experience replay buffer initialized with offline real-world data and continuously enriched with fresh interactions to actively support agent training. To improve knowledge acquisition, DreamGym adaptively generates new tasks that challenge the current agent policy, enabling more effective online curriculum learning. Experiments across diverse environments and agent backbones demonstrate that DreamGym substantially improves RL training, both in fully synthetic settings and in sim-to-real transfer scenarios. On non-RL-ready tasks like WebArena, DreamGym outperforms all baselines by over 30%. And in RL-ready but costly settings, it matches GRPO and PPO performance using only synthetic interactions. When transferring a policy trained purely on synthetic experiences to real-environment RL, DreamGym yields significant additional performance gains while requiring far fewer real-world interactions, providing a scalable warm-start strategy for general-purpose RL.

metaresearch Meta Research
·
Nov 5, 2025 2

When F1 Fails: Granularity-Aware Evaluation for Dialogue Topic Segmentation

Dialogue topic segmentation supports summarization, retrieval, memory management, and conversational continuity. Despite decades of prior work, evaluation practice in dialogue topic segmentation remains dominated by strict boundary matching and F1-based metrics, even as modern LLM-based conversational systems increasingly rely on segmentation to manage conversation history beyond the model's fixed context window, where unstructured context accumulation degrades efficiency and coherence. This paper introduces an evaluation objective for dialogue topic segmentation that treats boundary density and segment coherence as primary criteria, alongside window-tolerant F1 (W-F1). Through extensive cross-dataset empirical evaluation, we show that reported performance differences across dialogue segmentation benchmarks are driven not by model quality, but by annotation granularity mismatches and sparse boundary labels. This indicates that many reported improvements arise from evaluation artifacts rather than improved boundary detection. We evaluated multiple, structurally distinct dialogue segmentation strategies across eight dialogue datasets spanning task-oriented, open-domain, meeting-style, and synthetic interactions. Across these settings, we observe high segment coherence combined with extreme oversegmentation relative to sparse labels, producing misleadingly low exact-match F1 scores. We show that topic segmentation is best understood as selecting an appropriate granularity rather than predicting a single correct boundary set. We operationalize this view by explicitly separating boundary scoring from boundary selection.

  • 1 authors
·
Dec 18, 2025

Dexterous World Models

Recent progress in 3D reconstruction has made it easy to create realistic digital twins from everyday environments. However, current digital twins remain largely static and are limited to navigation and view synthesis without embodied interactivity. To bridge this gap, we introduce Dexterous World Model (DWM), a scene-action-conditioned video diffusion framework that models how dexterous human actions induce dynamic changes in static 3D scenes. Given a static 3D scene rendering and an egocentric hand motion sequence, DWM generates temporally coherent videos depicting plausible human-scene interactions. Our approach conditions video generation on (1) static scene renderings following a specified camera trajectory to ensure spatial consistency, and (2) egocentric hand mesh renderings that encode both geometry and motion cues to model action-conditioned dynamics directly. To train DWM, we construct a hybrid interaction video dataset. Synthetic egocentric interactions provide fully aligned supervision for joint locomotion and manipulation learning, while fixed-camera real-world videos contribute diverse and realistic object dynamics. Experiments demonstrate that DWM enables realistic and physically plausible interactions, such as grasping, opening, and moving objects, while maintaining camera and scene consistency. This framework represents a first step toward video diffusion-based interactive digital twins and enables embodied simulation from egocentric actions.

  • 4 authors
·
Dec 19, 2025

KAT-Coder Technical Report

Recent advances in large language models (LLMs) have enabled progress in agentic coding, where models autonomously reason, plan, and act within interactive software development workflows. However, bridging the gap between static text-based training and dynamic real-world agentic execution remains a core challenge. In this technical report, we present KAT-Coder, a large-scale agentic code model trained through a multi-stage curriculum encompassing Mid-Term Training, Supervised Fine-Tuning (SFT), Reinforcement Fine-Tuning (RFT), and Reinforcement-to-Deployment Adaptation. The Mid-Term stage enhances reasoning, planning, and reflection capabilities through a corpus of real software engineering data and synthetic agentic interactions. The SFT stage constructs a million-sample dataset balancing twenty programming languages, ten development contexts, and ten task archetypes. The RFT stage introduces a novel multi-ground-truth reward formulation for stable and sample-efficient policy optimization. Finally, the Reinforcement-to-Deployment phase adapts the model to production-grade IDE environments using Error-Masked SFT and Tree-Structured Trajectory Training. In summary, these stages enable KAT-Coder to achieve robust tool-use reliability, instruction alignment, and long-context reasoning, forming a deployable foundation for real-world intelligent coding agents. Our KAT series 32B model, KAT-Dev, has been open-sourced on https://huggingface.co/Kwaipilot/KAT-Dev.

  • 40 authors
·
Oct 21, 2025

Execution-First Synthetic Tool-Use Trace Generation for LLM Agents

Agentic software-engineering and industrial systems increasingly operate through executable workflows rather than code genera- tion alone: they search artifacts, invoke tools, inspect structured observations, and query databases. Training these agents requires supervision data that captures valid tool interactions and executable workflows. However, traditional query-first data synthesis can fail because plausible user requests may not correspond to valid tool sequences, compatible parameters, or available data. To address this limitation, we propose SyntheticAgentTraceQA, an execution- first framework for generating scalable supervision data for tool- augmented agents. Our framework first constructs high-level work- flow structures, maps them to available tools through dependency- aware assignment, executes and validates the resulting traces in con- trolled environments, and only then synthesizes natural-language user tasks, teacher-generated reasoning annotations, and reference answers. We evaluate the framework across four tool ecosystems and use the resulting data to fine-tune and evaluate Qwen model variants. The results show that execution-grounded supervision improves tool execution behavior, reference-trace agreement, and answer-generation performance on the evaluated tasks. Further analysis reveals a supervision trade-off: masked supervision, which excludes reasoning annotations from the training objective, im- proves final-answer metrics, whereas full supervision, computing loss over the complete assistant output including reasoning tokens, underperforms on answer quality and does not consistently im- prove reference-trace agreement, particularly at the 9B scale. These findings highlight the importance of designing synthetic supervi- sion according to the desired capabilities of tool-augmented agents.

  • 6 authors
·
Jul 30

Learning to Generate Object Interactions with Physics-Guided Video Diffusion

Recent models for video generation have achieved remarkable progress and are now deployed in film, social media production, and advertising. Beyond their creative potential, such models also hold promise as world simulators for robotics and embodied decision making. Despite strong advances, however, current approaches still struggle to generate physically plausible object interactions and lack physics-grounded control mechanisms. To address this limitation, we introduce KineMask, an approach for physics-guided video generation that enables realistic rigid body control, interactions, and effects. Given a single image and a specified object velocity, our method generates videos with inferred motions and future object interactions. We propose a two-stage training strategy that gradually removes future motion supervision via object masks. Using this strategy we train video diffusion models (VDMs) on synthetic scenes of simple interactions and demonstrate significant improvements of object interactions in real scenes. Furthermore, KineMask integrates low-level motion control with high-level textual conditioning via predictive scene descriptions, leading to effective support for synthesis of complex dynamical phenomena. Extensive experiments show that KineMask achieves strong improvements over recent models of comparable size. Ablation studies further highlight the complementary roles of low- and high-level conditioning in VDMs. Our code, model, and data will be made publicly available.

  • 5 authors
·
Oct 2, 2025

Graph2Counsel: Clinically Grounded Synthetic Counseling Dialogue Generation from Client Psychological Graphs

Rising demand for mental health support has increased interest in using Large Language Models (LLMs) for counseling. However, adapting LLMs to this high-risk safety-critical domain is hindered by the scarcity of real-world counseling data due to privacy constraints. Synthetic datasets provide a promising alternative, but existing approaches often rely on unstructured or semi-structured text inputs and overlook structural dependencies between a client's cognitive, emotional, and behavioral states, often producing psychologically inconsistent interactions and reducing data realism and quality. We introduce Graph2Counsel, a framework for generating synthetic counseling sessions grounded in Client Psychological Graphs (CPGs) that encode relationships among clients' thoughts, emotions, and behaviors. Graph2Counsel employs a structured prompting pipeline guided by counselor strategies and CPG, and explores prompting strategies including CoT (Wei et al., 2022) and Multi-Agent Feedback (Li et al., 2025a). Graph2Counsel produces 760 sessions from 76 CPGs across diverse client profiles. In expert evaluation, our dataset outperforms prior datasets on specificity, counselor competence, authenticity, conversational flow, and safety, with substantial inter-annotator agreement (Krippendorff's α = 0.70). Fine-tuning an open-source model on this dataset improves performance on CounselingBench (Nguyen et al., 2025) and CounselBench (Li et al., 2025b), showing downstream utility. We also make our code and data public.

  • 8 authors
·
Apr 21

BLUFF: Benchmarking the Detection of False and Synthetic Content across 58 Low-Resource Languages

Multilingual falsehoods threaten information integrity worldwide, yet detection benchmarks remain confined to English or a few high-resource languages, leaving low-resource linguistic communities without robust defense tools. We introduce BLUFF, a comprehensive benchmark for detecting false and synthetic content, spanning 79 languages with over 202K samples, combining human-written fact-checked content (122K+ samples across 57 languages) and LLM-generated content (79K+ samples across 71 languages). BLUFF uniquely covers both high-resource "big-head" (20) and low-resource "long-tail" (59) languages, addressing critical gaps in multilingual research on detecting false and synthetic content. Our dataset features four content types (human-written, LLM-generated, LLM-translated, and hybrid human-LLM text), bidirectional translation (EnglishleftrightarrowX), 39 textual modification techniques (36 manipulation tactics for fake news, 3 AI-editing strategies for real news), and varying edit intensities generated using 19 diverse LLMs. We present AXL-CoI (Adversarial Cross-Lingual Agentic Chainof-Interactions), a novel multi-agentic framework for controlled fake/real news generation, paired with mPURIFY, a quality filtering pipeline ensuring dataset integrity. Experiments reveal state-of-theart detectors suffer up to 25.3% F1 degradation on low-resource versus high-resource languages. BLUFF provides the research community with a multilingual benchmark, extensive linguistic-oriented benchmark evaluation, comprehensive documentation, and opensource tools to advance equitable falsehood detection. Dataset and code are available at: https://jsl5710.github.io/BLUFF/

  • 9 authors
·
Feb 28

VideoCAD: A Large-Scale Video Dataset for Learning UI Interactions and 3D Reasoning from CAD Software

Computer-Aided Design (CAD) is a time-consuming and complex process, requiring precise, long-horizon user interactions with intricate 3D interfaces. While recent advances in AI-driven user interface (UI) agents show promise, most existing datasets and methods focus on short, low-complexity tasks in mobile or web applications, failing to capture the demands of professional engineering tools. In this work, we introduce VideoCAD, the first attempt at engineering UI interaction learning for precision tasks. Specifically, VideoCAD is a large-scale synthetic dataset consisting of over 41K annotated video recordings of CAD operations, generated using an automated framework for collecting high-fidelity UI action data from human-made CAD designs. Compared to existing datasets, VideoCAD offers an order of magnitude higher complexity in UI interaction learning for real-world engineering tasks, having up to a 20x longer time horizon than other datasets. We show two important downstream applications of VideoCAD: learning UI interactions from professional precision 3D CAD tools and a visual question-answering (VQA) benchmark designed to evaluate multimodal large language models' (LLM) spatial reasoning and video understanding abilities. To learn the UI interactions, we propose VideoCADFormer - a state-of-the-art model in learning CAD interactions directly from video, which outperforms multiple behavior cloning baselines. Both VideoCADFormer and the VQA benchmark derived from VideoCAD reveal key challenges in the current state of video-based UI understanding, including the need for precise action grounding, multi-modal and spatial reasoning, and long-horizon dependencies.

  • 4 authors
·
May 30, 2025

DiaSynth -- Synthetic Dialogue Generation Framework

The scarcity of domain specific dialogue datasets across various domains, from academic topics to everyday conversations, limits the development of dialogue systems for various applications. Existing research is often constrained either by dialogue datasets that are too general or by niche domain dialogue datasets whose scale does not match the required scale for training dialogue systems. To address this gap, we introduce DiaSynth - a synthetic dialogue generation framework capable of generating high quality, contextually rich dialogues across a wide range of domains. Our approach differs from existing frameworks by dynamically generating dialogues that incorporate simulated personas, subtopics, and diverse conversational characteristics, using a Large Language Model (LLM) with Chain of Thought (CoT) reasoning to create contextually rich, domain-specific dialogues that closely mimic natural human interactions. DiaSynth produces tailored dialogues that emulate realistic conversations. We perform our experiments by generating synthetic data using different LLMs and few-shot examples from DialogSum and SAMSum. The pretrained language models fine-tuned on the synthetic data outperform the base models by 16.47%, while the comparison between models fine-tuned on in-domain data and synthetic data shows that the synthetic data is able to capture 90.48% of the distribution of the in-domain data. The quality of the data generated also scales with the size of LLMs. These results validate DiaSynth's potential as a robust alternative to traditional data collection methods.

  • 4 authors
·
Sep 25, 2024 3

Templated or fully Synthetic? Prompt construction as a confound in measuring LLM political stance beyond writing assistance

Political stance detection in LLMs has long been dominated by closed-ended, multiple-choice political survey questions---originally designed for humans, and thus lacks the realism and nuance of human-AI interactions in the wild, while also being susceptible to sandbagging. The recent IssueBench framework substantially mitigates these limitations with templated prompts anchored in real-world chat logs. Given the rise in non-work-related use of GenAI assistants, we extend IssueBench beyond writing assistance to include two additional tasks, information seeking and opinion sharing. We argue that templated prompts still lack the nuance of real ones, especially for open-ended tasks, and remain recognisable as evaluation artefacts. We propose the use of fully synthetic (LLM-generated) prompts, produced under detailed instructions with real prompts as seeds. We assess the ecological validity of real, templated, and LLM-generated prompts in a small-scale study covering 3 highly contested policy issues and 3 recent geopolitical conflicts. Human and LLM annotators rank LLM-generated prompts as no less realistic than real ones and clearly more realistic than templated ones, and find that they carry their intended intent and stance more clearly; the LLMs separate templated prompts from the other two far more sharply than the humans do. In a case study, templated and LLM-generated prompts yield systematically different stance estimates for the same model, most visibly under neutral framings, where templated prompts overstate the model's leaning in the direction encoded by the topic-and-stance text (filler) slotted into their templates.

  • 1 authors
·
Aug 10

Drift No More? Context Equilibria in Multi-Turn LLM Interactions

Large Language Models (LLMs) excel at single-turn tasks such as instruction following and summarization, yet real-world deployments require sustained multi-turn interactions where user goals and conversational context persist and evolve. A recurring challenge in this setting is context drift: the gradual divergence of a model's outputs from goal-consistent behavior across turns. Unlike single-turn errors, drift unfolds temporally and is poorly captured by static evaluation metrics. In this work, we present a study of context drift in multi-turn interactions and propose a simple dynamical framework to interpret its behavior. We formalize drift as the turn-wise KL divergence between the token-level predictive distributions of the test model and a goal-consistent reference model, and propose a recurrence model that interprets its evolution as a bounded stochastic process with restoring forces and controllable interventions. We instantiate this framework in both synthetic long-horizon rewriting tasks and realistic user-agent simulations such as in tau-Bench, measuring drift for several open-weight LLMs that are used as user simulators. Our experiments consistently reveal stable, noise-limited equilibria rather than runaway degradation, and demonstrate that simple reminder interventions reliably reduce divergence in line with theoretical predictions. Together, these results suggest that multi-turn drift can be understood as a controllable equilibrium phenomenon rather than as inevitable decay, providing a foundation for studying and mitigating context drift in extended interactions.

  • 6 authors
·
Oct 9, 2025

Automating Safety Enhancement for LLM-based Agents with Synthetic Risk Scenarios

Large Language Model (LLM)-based agents are increasingly deployed in real-world applications such as "digital assistants, autonomous customer service, and decision-support systems", where their ability to "interact in multi-turn, tool-augmented environments" makes them indispensable. However, ensuring the safety of these agents remains a significant challenge due to the diverse and complex risks arising from dynamic user interactions, external tool usage, and the potential for unintended harmful behaviors. To address this critical issue, we propose AutoSafe, the first framework that systematically enhances agent safety through fully automated synthetic data generation. Concretely, 1) we introduce an open and extensible threat model, OTS, which formalizes how unsafe behaviors emerge from the interplay of user instructions, interaction contexts, and agent actions. This enables precise modeling of safety risks across diverse scenarios. 2) we develop a fully automated data generation pipeline that simulates unsafe user behaviors, applies self-reflective reasoning to generate safe responses, and constructs a large-scale, diverse, and high-quality safety training dataset-eliminating the need for hazardous real-world data collection. To evaluate the effectiveness of our framework, we design comprehensive experiments on both synthetic and real-world safety benchmarks. Results demonstrate that AutoSafe boosts safety scores by 45% on average and achieves a 28.91% improvement on real-world tasks, validating the generalization ability of our learned safety strategies. These results highlight the practical advancement and scalability of AutoSafe in building safer LLM-based agents for real-world deployment. We have released the project page at https://auto-safe.github.io/.

  • 10 authors
·
May 23, 2025 1

Interactive Agents: Simulating Counselor-Client Psychological Counseling via Role-Playing LLM-to-LLM Interactions

Virtual counselors powered by large language models (LLMs) aim to create interactive support systems that effectively assist clients struggling with mental health challenges. To replicate counselor-client conversations, researchers have built an online mental health platform that allows professional counselors to provide clients with text-based counseling services for about an hour per session. Notwithstanding its effectiveness, challenges exist as human annotation is time-consuming, cost-intensive, privacy-protected, and not scalable. To address this issue and investigate the applicability of LLMs in psychological counseling conversation simulation, we propose a framework that employs two LLMs via role-playing for simulating counselor-client interactions. Our framework involves two LLMs, one acting as a client equipped with a specific and real-life user profile and the other playing the role of an experienced counselor, generating professional responses using integrative therapy techniques. We implement both the counselor and the client by zero-shot prompting the GPT-4 model. In order to assess the effectiveness of LLMs in simulating counselor-client interactions and understand the disparities between LLM- and human-generated conversations, we evaluate the synthetic data from various perspectives. We begin by assessing the client's performance through automatic evaluations. Next, we analyze and compare the disparities between dialogues generated by the LLM and those generated by professional counselors. Furthermore, we conduct extensive experiments to thoroughly examine the performance of our LLM-based counselor trained with synthetic interactive dialogues by benchmarking against state-of-the-art models for mental health.

  • 2 authors
·
Aug 28, 2024

Will AI shape the way we speak? The emerging sociolinguistic influence of synthetic voices

The growing prevalence of conversational voice interfaces, powered by developments in both speech and language technologies, raises important questions about their influence on human communication. While written communication can signal identity through lexical and stylistic choices, voice-based interactions inherently amplify socioindexical elements - such as accent, intonation, and speech style - which more prominently convey social identity and group affiliation. There is evidence that even passive media such as television is likely to influence the audience's linguistic patterns. Unlike passive media, conversational AI is interactive, creating a more immersive and reciprocal dynamic that holds a greater potential to impact how individuals speak in everyday interactions. Such heightened influence can be expected to arise from phenomena such as acoustic-prosodic entrainment and linguistic accommodation, which occur naturally during interaction and enable users to adapt their speech patterns in response to the system. While this phenomenon is still emerging, its potential societal impact could provide organisations, movements, and brands with a subtle yet powerful avenue for shaping and controlling public perception and social identity. We argue that the socioindexical influence of AI-generated speech warrants attention and should become a focus of interdisciplinary research, leveraging new and existing methodologies and technologies to better understand its implications.

  • 4 authors
·
Apr 14, 2025

PersonaBench: Evaluating AI Models on Understanding Personal Information through Accessing (Synthetic) Private User Data

Personalization is critical in AI assistants, particularly in the context of private AI models that work with individual users. A key scenario in this domain involves enabling AI models to access and interpret a user's private data (e.g., conversation history, user-AI interactions, app usage) to understand personal details such as biographical information, preferences, and social connections. However, due to the sensitive nature of such data, there are no publicly available datasets that allow us to assess an AI model's ability to understand users through direct access to personal information. To address this gap, we introduce a synthetic data generation pipeline that creates diverse, realistic user profiles and private documents simulating human activities. Leveraging this synthetic data, we present PersonaBench, a benchmark designed to evaluate AI models' performance in understanding personal information derived from simulated private user data. We evaluate Retrieval-Augmented Generation (RAG) pipelines using questions directly related to a user's personal information, supported by the relevant private documents provided to the models. Our results reveal that current retrieval-augmented AI models struggle to answer private questions by extracting personal information from user documents, highlighting the need for improved methodologies to enhance personalization capabilities in AI.

  • 14 authors
·
Feb 27, 2025

MathChat: Benchmarking Mathematical Reasoning and Instruction Following in Multi-Turn Interactions

Large language models (LLMs) have demonstrated impressive capabilities in mathematical problem solving, particularly in single turn question answering formats. However, real world scenarios often involve mathematical question answering that requires multi turn or interactive information exchanges, and the performance of LLMs on these tasks is still underexplored. This paper introduces MathChat, a comprehensive benchmark specifically designed to evaluate LLMs across a broader spectrum of mathematical tasks. These tasks are structured to assess the models' abilities in multiturn interactions and open ended generation. We evaluate the performance of various SOTA LLMs on the MathChat benchmark, and we observe that while these models excel in single turn question answering, they significantly underperform in more complex scenarios that require sustained reasoning and dialogue understanding. To address the above limitations of existing LLMs when faced with multiturn and open ended tasks, we develop MathChat sync, a synthetic dialogue based math dataset for LLM finetuning, focusing on improving models' interaction and instruction following capabilities in conversations. Experimental results emphasize the need for training LLMs with diverse, conversational instruction tuning datasets like MathChatsync. We believe this work outlines one promising direction for improving the multiturn mathematical reasoning abilities of LLMs, thus pushing forward the development of LLMs that are more adept at interactive mathematical problem solving and real world applications.

  • 7 authors
·
May 29, 2024

DeVI: Physics-based Dexterous Human-Object Interaction via Synthetic Video Imitation

Recent advances in video generative models enable the synthesis of realistic human-object interaction videos across a wide range of scenarios and object categories, including complex dexterous manipulations that are difficult to capture with motion capture systems. While the rich interaction knowledge embedded in these synthetic videos holds strong potential for motion planning in dexterous robotic manipulation, their limited physical fidelity and purely 2D nature make them difficult to use directly as imitation targets in physics-based character control. We present DeVI (Dexterous Video Imitation), a novel framework that leverages text-conditioned synthetic videos to enable physically plausible dexterous agent control for interacting with unseen target objects. To overcome the imprecision of generative 2D cues, we introduce a hybrid tracking reward that integrates 3D human tracking with robust 2D object tracking. Unlike methods relying on high-quality 3D kinematic demonstrations, DeVI requires only the generated video, enabling zero-shot generalization across diverse objects and interaction types. Extensive experiments demonstrate that DeVI outperforms existing approaches that imitate 3D human-object interaction demonstrations, particularly in modeling dexterous hand-object interactions. We further validate the effectiveness of DeVI in multi-object scenes and text-driven action diversity, showcasing the advantage of using video as an HOI-aware motion planner.

Can Small Language Models Handle Context-Summarized Multi-Turn Customer-Service QA? A Synthetic Data-Driven Comparative Evaluation

Customer-service question answering (QA) systems increasingly rely on conversational language understanding. While Large Language Models (LLMs) achieve strong performance, their high computational cost and deployment constraints limit practical use in resource-constrained environments. Small Language Models (SLMs) provide a more efficient alternative, yet their effectiveness for multi-turn customer-service QA remains underexplored, particularly in scenarios requiring dialogue continuity and contextual understanding. This study investigates instruction-tuned SLMs for context-summarized multi-turn customer-service QA, using a history summarization strategy to preserve essential conversational state. We also introduce a conversation stage-based qualitative analysis to evaluate model behavior across different phases of customer-service interactions. Nine instruction-tuned low-parameterized SLMs are evaluated against three commercial LLMs using lexical and semantic similarity metrics alongside qualitative assessments, including human evaluation and LLM-as-a-judge methods. Results show notable variation across SLMs, with some models demonstrating near-LLM performance, while others struggle to maintain dialogue continuity and contextual alignment. These findings highlight both the potential and current limitations of low-parameterized language models for real-world customer-service QA systems.

  • 3 authors
·
Jan 31

NNetscape Navigator: Complex Demonstrations for Web Agents Without a Demonstrator

We introduce NNetscape Navigator (NNetnav), a method for training web agents entirely through synthetic demonstrations. These demonstrations are collected by first interacting with a browser to generate trajectory rollouts, which are then retroactively labeled into instructions using a language model. Most work on training browser agents has relied on expensive human supervision, and the limited previous work on such interaction-first synthetic data techniques has failed to provide effective search through the exponential space of exploration. In contrast, NNetnav exploits the hierarchical structure of language instructions to make this search more tractable: complex instructions are typically decomposable into simpler subtasks, allowing NNetnav to automatically prune interaction episodes when an intermediate trajectory cannot be annotated with a meaningful sub-task. We use NNetnav demonstrations from a language model for supervised fine-tuning of a smaller language model policy, and find improvements of 6 points on WebArena and over 20 points on MiniWoB++, two popular environments for web-agents. Notably, on WebArena, we observe that language model policies can be further enhanced when fine-tuned with NNetnav demonstrations derived from the same language model. Finally, we collect and release a dataset of over 6k NNetnav demonstrations on WebArena, spanning a diverse and complex set of instructions.

  • 3 authors
·
Oct 3, 2024

SimuWoB: Simulating Real-World Mobile Apps for Fast and Faithful GUI Agent Benchmarking

Mobile GUI agents powered by large language models have progressed rapidly, creating urgent needs for realistic and comprehensive evaluation. Existing benchmarks prioritize reproducibility but are often limited to open-source apps or file-operation tasks for the difficulty of constructing rewards on real applications, leaving a gap between benchmark settings and real-world usage. Moreover, most benchmarks focus on basic grounding and navigation, with limited coverage of complex, long-horizon interactions. To address these limitations, we introduce SimuWoB, a fully synthetic benchmark for mobile GUI agents with 120 challenging tasks spanning diverse types and difficulty levels. We build a robust virtual environment generation framework that synthesizes high-fidelity tasks and environments, and automatically provides valid rewards for each task. Each environment is deployed as a backend-free webpage accessible via URL, enabling efficient and reproducible evaluation. We conduct comprehensive experiments on several state-of-the-art mobile GUI agents. The average success rate is only 27.92%, dropping to 17.82% on long-horizon tasks, which reveals substantial weaknesses in current agents under complex scenarios. Evaluation result comparison with real-world sample tasks demonstrate that agent assessments based on our synthetic environment generalize well. We further provide diagnostic insights across key capability dimensions and discuss implications for future mobile GUI agent development.

Revisit Large-Scale Image-Caption Data in Pre-training Multimodal Foundation Models

Recent advancements in multimodal models highlight the value of rewritten captions for improving performance, yet key challenges remain. For example, while synthetic captions often provide superior quality and image-text alignment, it is not clear whether they can fully replace AltTexts: the role of synthetic captions and their interaction with original web-crawled AltTexts in pre-training is still not well understood. Moreover, different multimodal foundation models may have unique preferences for specific caption formats, but efforts to identify the optimal captions for each model remain limited. In this work, we propose a novel, controllable, and scalable captioning pipeline designed to generate diverse caption formats tailored to various multimodal models. By examining Short Synthetic Captions (SSC) towards Dense Synthetic Captions (DSC+) as case studies, we systematically explore their effects and interactions with AltTexts across models such as CLIP, multimodal LLMs, and diffusion models. Our findings reveal that a hybrid approach that keeps both synthetic captions and AltTexts can outperform the use of synthetic captions alone, improving both alignment and performance, with each model demonstrating preferences for particular caption formats. This comprehensive analysis provides valuable insights into optimizing captioning strategies, thereby advancing the pre-training of multimodal foundation models.

  • 12 authors
·
Oct 3, 2024 2

InterTrack: Tracking Human Object Interaction without Object Templates

Tracking human object interaction from videos is important to understand human behavior from the rapidly growing stream of video data. Previous video-based methods require predefined object templates while single-image-based methods are template-free but lack temporal consistency. In this paper, we present a method to track human object interaction without any object shape templates. We decompose the 4D tracking problem into per-frame pose tracking and canonical shape optimization. We first apply a single-view reconstruction method to obtain temporally-inconsistent per-frame interaction reconstructions. Then, for the human, we propose an efficient autoencoder to predict SMPL vertices directly from the per-frame reconstructions, introducing temporally consistent correspondence. For the object, we introduce a pose estimator that leverages temporal information to predict smooth object rotations under occlusions. To train our model, we propose a method to generate synthetic interaction videos and synthesize in total 10 hour videos of 8.5k sequences with full 3D ground truth. Experiments on BEHAVE and InterCap show that our method significantly outperforms previous template-based video tracking and single-frame reconstruction methods. Our proposed synthetic video dataset also allows training video-based methods that generalize to real-world videos. Our code and dataset will be publicly released.

  • 3 authors
·
Aug 25, 2024

OmniWorld: A Multi-Domain and Multi-Modal Dataset for 4D World Modeling

The field of 4D world modeling - aiming to jointly capture spatial geometry and temporal dynamics - has witnessed remarkable progress in recent years, driven by advances in large-scale generative models and multimodal learning. However, the development of truly general 4D world models remains fundamentally constrained by the availability of high-quality data. Existing datasets and benchmarks often lack the dynamic complexity, multi-domain diversity, and spatial-temporal annotations required to support key tasks such as 4D geometric reconstruction, future prediction, and camera-control video generation. To address this gap, we introduce OmniWorld, a large-scale, multi-domain, multi-modal dataset specifically designed for 4D world modeling. OmniWorld consists of a newly collected OmniWorld-Game dataset and several curated public datasets spanning diverse domains. Compared with existing synthetic datasets, OmniWorld-Game provides richer modality coverage, larger scale, and more realistic dynamic interactions. Based on this dataset, we establish a challenging benchmark that exposes the limitations of current state-of-the-art (SOTA) approaches in modeling complex 4D environments. Moreover, fine-tuning existing SOTA methods on OmniWorld leads to significant performance gains across 4D reconstruction and video generation tasks, strongly validating OmniWorld as a powerful resource for training and evaluation. We envision OmniWorld as a catalyst for accelerating the development of general-purpose 4D world models, ultimately advancing machines' holistic understanding of the physical world.

  • 19 authors
·
Sep 15, 2025 4

WixQA: A Multi-Dataset Benchmark for Enterprise Retrieval-Augmented Generation

Retrieval-Augmented Generation (RAG) is a cornerstone of modern question answering (QA) systems, enabling grounded answers based on external knowledge. Although recent progress has been driven by open-domain datasets, enterprise QA systems need datasets that mirror the concrete, domain-specific issues users raise in day-to-day support scenarios. Critically, evaluating end-to-end RAG systems requires benchmarks comprising not only question--answer pairs but also the specific knowledge base (KB) snapshot from which answers were derived. To address this need, we introduce WixQA, a benchmark suite featuring QA datasets precisely grounded in the released KB corpus, enabling holistic evaluation of retrieval and generation components. WixQA includes three distinct QA datasets derived from Wix.com customer support interactions and grounded in a snapshot of the public Wix Help Center KB: (i) WixQA-ExpertWritten, 200 real user queries with expert-authored, multi-step answers; (ii) WixQA-Simulated, 200 expert-validated QA pairs distilled from user dialogues; and (iii) WixQA-Synthetic, 6,222 LLM-generated QA pairs, with one pair systematically derived from each article in the knowledge base. We release the KB snapshot alongside the datasets under MIT license and provide comprehensive baseline results, forming a unique benchmark for evaluating enterprise RAG systems in realistic enterprise environments.

  • 7 authors
·
May 13, 2025

BEARCUBS: A benchmark for computer-using web agents

Modern web agents possess computer use abilities that allow them to interact with webpages by sending commands to a virtual keyboard and mouse. While such agents have considerable potential to assist human users with complex tasks, evaluating their capabilities in real-world settings poses a major challenge. To this end, we introduce BEARCUBS, a "small but mighty" benchmark of 111 information-seeking questions designed to evaluate a web agent's ability to search, browse, and identify factual information from the web. Unlike prior web agent benchmarks, solving BEARCUBS requires (1) accessing live web content rather than synthetic or simulated pages, which captures the unpredictability of real-world web interactions; and (2) performing a broad range of multimodal interactions (e.g., video understanding, 3D navigation) that cannot be bypassed via text-based workarounds. Each question in BEARCUBS has a corresponding short, unambiguous answer and a human-validated browsing trajectory, allowing for transparent evaluation of agent performance and strategies. A human study confirms that BEARCUBS questions are solvable but non-trivial (84.7% human accuracy), revealing search inefficiencies and domain knowledge gaps as common failure points. By contrast, state-of-the-art computer-using agents underperform, with the best-scoring system (OpenAI's Operator) reaching only 24.3% accuracy. These results highlight critical areas for improvement, including reliable source selection and more powerful multimodal capabilities. To facilitate future research, BEARCUBS will be updated periodically to replace invalid or contaminated questions, keeping the benchmark fresh for future generations of web agents.

  • 6 authors
·
Mar 10, 2025

Zero-Shot Goal-Directed Dialogue via RL on Imagined Conversations

Large language models (LLMs) have emerged as powerful and general solutions to many natural language tasks. However, many of the most important applications of language generation are interactive, where an agent has to talk to a person to reach a desired outcome. For example, a teacher might try to understand their student's current comprehension level to tailor their instruction accordingly, and a travel agent might ask questions of their customer to understand their preferences in order to recommend activities they might enjoy. LLMs trained with supervised fine-tuning or "single-step" RL, as with standard RLHF, might struggle which tasks that require such goal-directed behavior, since they are not trained to optimize for overall conversational outcomes after multiple turns of interaction. In this work, we explore a new method for adapting LLMs with RL for such goal-directed dialogue. Our key insight is that, though LLMs might not effectively solve goal-directed dialogue tasks out of the box, they can provide useful data for solving such tasks by simulating suboptimal but human-like behaviors. Given a textual description of a goal-directed dialogue task, we leverage LLMs to sample diverse synthetic rollouts of hypothetical in-domain human-human interactions. Our algorithm then utilizes this dataset with offline reinforcement learning to train an interactive conversational agent that can optimize goal-directed objectives over multiple turns. In effect, the LLM produces examples of possible interactions, and RL then processes these examples to learn to perform more optimal interactions. Empirically, we show that our proposed approach achieves state-of-the-art performance in various goal-directed dialogue tasks that include teaching and preference elicitation.

  • 3 authors
·
Nov 9, 2023

MAMMA: Markerless & Automatic Multi-Person Motion Action Capture

We present MAMMA, a markerless motion-capture pipeline that accurately recovers SMPL-X parameters from multi-view video of two-person interaction sequences. Traditional motion-capture systems rely on physical markers. Although they offer high accuracy, their requirements of specialized hardware, manual marker placement, and extensive post-processing make them costly and time-consuming. Recent learning-based methods attempt to overcome these limitations, but most are designed for single-person capture, rely on sparse keypoints, or struggle with occlusions and physical interactions. In this work, we introduce a method that predicts dense 2D contact-aware surface landmarks conditioned on segmentation masks, enabling person-specific correspondence estimation even under heavy occlusion. We employ a novel architecture that exploits learnable queries for each landmark. We demonstrate that our approach can handle complex person--person interaction and offers greater accuracy than existing methods. To train our network, we construct a large, synthetic multi-view dataset combining human motions from diverse sources, including extreme poses, hand motions, and close interactions. Our dataset yields high-variability synthetic sequences with rich body contact and occlusion, and includes SMPL-X ground-truth annotations with dense 2D landmarks. The result is a system capable of capturing human motion without the need for markers. Our approach offers competitive reconstruction quality compared to commercial marker-based motion-capture solutions, without the extensive manual cleanup. Finally, we address the absence of common benchmarks for dense-landmark prediction and markerless motion capture by introducing two evaluation settings built from real multi-view sequences. Our dataset is available in https://mamma.is.tue.mpg.de for research purposes.

  • 10 authors
·
Apr 6

Associative-State Universal Transformers: Sparse Retrieval Meets Structured Recurrence

We study whether a structured recurrent state can serve as a compact associative backbone for language modeling while still supporting exact retrieval. We introduce UniMatrix, a Universal Transformer style family that reuses a shared recurrent block across depth and augments it with hybrid state updates, a ROSA-style residual path, and token-conditioned embedding modulation. We evaluate these models on byte-level WikiText-2, synthetic associative recall, throughput profiling on Apple MPS, and a corrected benchmark for triple-token interactions. At small scale, UniMatrix-Core and UniMatrix-ROSA slightly outperform a parameter-matched Transformer on WikiText-2 while using many fewer parameters, reaching 5.084 and 5.083 bits-per-byte versus 5.124. The main negative result is equally important: on associative recall, the original UniMatrix family remains near chance while the Transformer reaches 25.4 percent, showing that compressed recurrent state alone is not enough for exact lookup. A retrieval-oriented follow-up, UniMatrix-Assoc, helps only marginally. By contrast, UniMatrix-SparsePointer, which adds sparse slot routing and direct pointer-logit fusion, reaches 75.6 percent on the original pilot recipe and 99.2 percent on a no-dropout follow-up while using 53.8 percent fewer parameters than the Transformer baseline. Ablations show that the gain comes from sufficient slot capacity and exact pointer-level output routing. Overall, structured recurrent state is promising and parameter-efficient, but strong long-range behavior still requires explicit sparse retrieval and better kernels.

  • 1 authors
·
Mar 31

Long-Term Human Trajectory Prediction using 3D Dynamic Scene Graphs

We present a novel approach for long-term human trajectory prediction in indoor human-centric environments, which is essential for long-horizon robot planning in these environments. State-of-the-art human trajectory prediction methods are limited by their focus on collision avoidance and short-term planning, and their inability to model complex interactions of humans with the environment. In contrast, our approach overcomes these limitations by predicting sequences of human interactions with the environment and using this information to guide trajectory predictions over a horizon of up to 60s. We leverage Large Language Models (LLMs) to predict interactions with the environment by conditioning the LLM prediction on rich contextual information about the scene. This information is given as a 3D Dynamic Scene Graph that encodes the geometry, semantics, and traversability of the environment into a hierarchical representation. We then ground these interaction sequences into multi-modal spatio-temporal distributions over human positions using a probabilistic approach based on continuous-time Markov Chains. To evaluate our approach, we introduce a new semi-synthetic dataset of long-term human trajectories in complex indoor environments, which also includes annotations of human-object interactions. We show in thorough experimental evaluations that our approach achieves a 54% lower average negative log-likelihood and a 26.5% lower Best-of-20 displacement error compared to the best non-privileged (i.e., evaluated in a zero-shot fashion on the dataset) baselines for a time horizon of 60s.

  • 3 authors
·
Oct 29, 2024

Kimi K2: Open Agentic Intelligence

We introduce Kimi K2, a Mixture-of-Experts (MoE) large language model with 32 billion activated parameters and 1 trillion total parameters. We propose the MuonClip optimizer, which improves upon Muon with a novel QK-clip technique to address training instability while enjoying the advanced token efficiency of Muon. Based on MuonClip, K2 was pre-trained on 15.5 trillion tokens with zero loss spike. During post-training, K2 undergoes a multi-stage post-training process, highlighted by a large-scale agentic data synthesis pipeline and a joint reinforcement learning (RL) stage, where the model improves its capabilities through interactions with real and synthetic environments. Kimi K2 achieves state-of-the-art performance among open-source non-thinking models, with strengths in agentic capabilities. Notably, K2 obtains 66.1 on Tau2-Bench, 76.5 on ACEBench (En), 65.8 on SWE-Bench Verified, and 47.3 on SWE-Bench Multilingual -- surpassing most open and closed-sourced baselines in non-thinking settings. It also exhibits strong capabilities in coding, mathematics, and reasoning tasks, with a score of 53.7 on LiveCodeBench v6, 49.5 on AIME 2025, 75.1 on GPQA-Diamond, and 27.1 on OJBench, all without extended thinking. These results position Kimi K2 as one of the most capable open-source large language models to date, particularly in software engineering and agentic tasks. We release our base and post-trained model checkpoints to facilitate future research and applications of agentic intelligence.

  • 169 authors
·
Jul 28, 2025 2

ForeHOI: Feed-forward 3D Object Reconstruction from Daily Hand-Object Interaction Videos

The ubiquity of monocular videos capturing daily hand-object interactions presents a valuable resource for embodied intelligence. While 3D hand reconstruction from in-the-wild videos has seen significant progress, reconstructing the involved objects remains challenging due to severe occlusions and the complex, coupled motion of the camera, hands, and object. In this paper, we introduce ForeHOI, a novel feed-forward model that directly reconstructs 3D object geometry from monocular hand-object interaction videos within one minute of inference time, eliminating the need for any pre-processing steps. Our key insight is that, the joint prediction of 2D mask inpainting and 3D shape completion in a feed-forward framework can effectively address the problem of severe occlusion in monocular hand-held object videos, thereby achieving results that outperform the performance of optimization-based methods. The information exchanges between the 2D and 3D shape completion boosts the overall reconstruction quality, enabling the framework to effectively handle severe hand-object occlusion. Furthermore, to support the training of our model, we contribute the first large-scale, high-fidelity synthetic dataset of hand-object interactions with comprehensive annotations. Extensive experiments demonstrate that ForeHOI achieves state-of-the-art performance in object reconstruction, significantly outperforming previous methods with around a 100x speedup. Code and data are available at: https://github.com/Tao-11-chen/ForeHOI.

  • 7 authors
·
Feb 5

Simplifying and Understanding State Space Models with Diagonal Linear RNNs

Sequence models based on linear state spaces (SSMs) have recently emerged as a promising choice of architecture for modeling long range dependencies across various modalities. However, they invariably rely on discretization of a continuous state space, which complicates their presentation and understanding. In this work, we dispose of the discretization step, and propose a model based on vanilla Diagonal Linear RNNs (DLR). We empirically show that, despite being conceptually much simpler, DLR is as performant as previously-proposed SSMs on a variety of tasks and benchmarks including Long Range Arena and raw speech classification. Moreover, we characterize the expressivity of SSMs (including DLR) and attention-based models via a suite of 13 synthetic sequence-to-sequence tasks involving interactions over tens of thousands of tokens, ranging from simple operations, such as shifting an input sequence, to detecting co-dependent visual features over long spatial ranges in flattened images. We find that while SSMs report near-perfect performance on tasks that can be modeled via few convolutional kernels, they struggle on tasks requiring many such kernels and especially when the desired sequence manipulation is context-dependent. Despite these limitations, DLR reaches high performance on two higher-order reasoning tasks ListOpsSubTrees and PathfinderSegmentation-256 with input lengths 8K and 65K respectively, and gives encouraging performance on PathfinderSegmentation-512 with input length 262K for which attention is not a viable choice.

  • 3 authors
·
Nov 13, 2023

From Assistant to Double Agent: Formalizing and Benchmarking Attacks on OpenClaw for Personalized Local AI Agent

Although large language model (LLM)-based agents, exemplified by OpenClaw, are increasingly evolving from task-oriented systems into personalized AI assistants for solving complex real-world tasks, their practical deployment also introduces severe security risks. However, existing agent security research and evaluation frameworks primarily focus on synthetic or task-centric settings, and thus fail to accurately capture the attack surface and risk propagation mechanisms of personalized agents in real-world deployments. To address this gap, we propose Personalized Agent Security Bench (PASB), an end-to-end security evaluation framework tailored for real-world personalized agents. Building upon existing agent attack paradigms, PASB incorporates personalized usage scenarios, realistic toolchains, and long-horizon interactions, enabling black-box, end-to-end security evaluation on real systems. Using OpenClaw as a representative case study, we systematically evaluate its security across multiple personalized scenarios, tool capabilities, and attack types. Our results indicate that OpenClaw exhibits critical vulnerabilities at different execution stages, including user prompt processing, tool usage, and memory retrieval, highlighting substantial security risks in personalized agent deployments. The code for the proposed PASB framework is available at https://github.com/AstorYH/PASB.

  • 9 authors
·
Feb 10

PREPING: Building Agent Memory without Tasks

Agent memory is typically constructed either offline from curated demonstrations or online from post-deployment interactions. However, regardless of how it is built, an agent faces a cold-start gap when first introduced to a new environment without any task-specific experience available. In this paper, we study pre-task memory construction: whether an agent can build procedural memory before observing any target-environment tasks, using only self-generated synthetic practice. Yet, synthetic interaction alone is insufficient, as without controlling what to practice and what to store, synthetic tasks become redundant, infeasible, and ultimately uninformative, and memory further degrades quickly due to unfiltered trajectories. To overcome this, we present Preping, a proposer-guided memory construction framework. At its core is proposer memory, a structured control state that shapes future practice. A Proposer generates synthetic tasks conditioned on this state, a Solver executes them, and a Validator determines which trajectories are eligible for memory insertion while also providing feedback to guide future proposals. Experiments on AppWorld, BFCL v3, and MCP-Universe show that Preping substantially improves over a no-memory baseline and achieves performance competitive with strong playbook-based methods built from offline or online experience, with deployment cost 2.99times lower on AppWorld and 2.23times lower on BFCL v3 than online memory construction. Further analyses reveal that the main benefit does not come from synthetic volume alone, but from proposer-side control over feasibility, redundancy, and coverage, combined with selective memory updates.

kaist-ai KAIST AI
·
May 10 2

VideoThinker: Building Agentic VideoLLMs with LLM-Guided Tool Reasoning

Long-form video understanding remains a fundamental challenge for current Video Large Language Models. Most existing models rely on static reasoning over uniformly sampled frames, which weakens temporal localization and leads to substantial information loss in long videos. Agentic tools such as temporal retrieval, spatial zoom, and temporal zoom offer a natural way to overcome these limitations by enabling adaptive exploration of key moments. However, constructing agentic video understanding data requires models that already possess strong long-form video comprehension, creating a circular dependency. We address this challenge with VideoThinker, an agentic Video Large Language Model trained entirely on synthetic tool interaction trajectories. Our key idea is to convert videos into rich captions and employ a powerful agentic language model to generate multi-step tool use sequences in caption space. These trajectories are subsequently grounded back to video by replacing captions with the corresponding frames, yielding a large-scale interleaved video and tool reasoning dataset without requiring any long-form understanding from the underlying model. Training on this synthetic agentic dataset equips VideoThinker with dynamic reasoning capabilities, adaptive temporal exploration, and multi-step tool use. Remarkably, VideoThinker significantly outperforms both caption-only language model agents and strong video model baselines across long-video benchmarks, demonstrating the effectiveness of tool augmented synthetic data and adaptive retrieval and zoom reasoning for long-form video understanding.

  • 9 authors
·
Jan 21

Socratic-Geo: Synthetic Data Generation and Geometric Reasoning via Multi-Agent Interaction

Multimodal Large Language Models (MLLMs) have significantly advanced vision-language understanding. However, even state-of-the-art models struggle with geometric reasoning, revealing a critical bottleneck: the extreme scarcity of high-quality image-text pairs. Human annotation is prohibitively expensive, while automated methods fail to ensure fidelity and training effectiveness. Existing approaches either passively adapt to available images or employ inefficient random exploration with filtering, decoupling generation from learning needs. We propose Socratic-Geo, a fully autonomous framework that dynamically couples data synthesis with model learning through multi-agent interaction. The Teacher agent generates parameterized Python scripts with reflective feedback (Reflect for solvability, RePI for visual validity), ensuring image-text pair purity. The Solver agent optimizes reasoning through preference learning, with failure paths guiding Teacher's targeted augmentation. Independently, the Generator learns image generation capabilities on accumulated "image-code-instruction" triplets, distilling programmatic drawing intelligence into visual generation. Starting from only 108 seed problems, Socratic-Solver achieves 49.11 on six benchmarks using one-quarter of baseline data, surpassing strong baselines by 2.43 points. Socratic-Generator achieves 42.4% on GenExam, establishing new state-of-the-art for open-source models, surpassing Seedream-4.0 (39.8%) and approaching Gemini-2.5-Flash-Image (43.1%).

  • 7 authors
·
Feb 3

DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex molecules typically considered beyond the reach of existing retrosynthetic methods. DeepRetro is a novel, open-source framework that tightly integrates large language models (LLMs), traditional retrosynthetic engines, and expert human feedback in an iterative design loop. Prior approaches rely solely on template-based methods or unconstrained LLM outputs. In contrast, DeepRetro combines the precision of template-based methods with the generative flexibility of LLMs, controlled by rigorous chemical validity checks and enhanced by recursive refinement. This hybrid system dynamically explores and revises synthetic pathways, guided by both algorithmic checks and expert chemist feedback through an interactive user interface. While DeepRetro achieves strong performance on standard retrosynthesis benchmarks, its true strength lies in its ability to propose novel, viable pathways to highly complex natural products-targets that have historically eluded automated planning. Through detailed case studies, we illustrate how this approach enables new routes for total synthesis and facilitates human-machine collaboration in organic chemistry. Beyond retrosynthesis, DeepRetro represents a working model for how to leverage LLMs in scientific discovery. We provide a transparent account of the system's design, algorithms, and human-feedback loop, enabling broad adaptation across scientific domains. By releasing DeepRetro as an open-source tool, we aim to empower chemists to tackle increasingly ambitious synthetic targets, accelerating progress in drug discovery, materials design, and beyond.

  • 9 authors
·
Aug 18, 2025

ZapGPT: Free-form Language Prompting for Simulated Cellular Control

Human language is one of the most expressive tools for conveying intent, yet most artificial or biological systems lack mechanisms to interpret or respond meaningfully to it. Bridging this gap could enable more natural forms of control over complex, decentralized systems. In AI and artificial life, recent work explores how language can specify high-level goals, but most systems still depend on engineered rewards, task-specific supervision, or rigid command sets, limiting generalization to novel instructions. Similar constraints apply in synthetic biology and bioengineering, where the locus of control is often genomic rather than environmental perturbation. A key open question is whether artificial or biological collectives can be guided by free-form natural language alone, without task-specific tuning or carefully designed evaluation metrics. We provide one possible answer here by showing, for the first time, that simple agents' collective behavior can be guided by free-form language prompts: one AI model transforms an imperative prompt into an intervention that is applied to simulated cells; a second AI model scores how well the prompt describes the resulting cellular dynamics; and the former AI model is evolved to improve the scores generated by the latter. Unlike previous work, our method does not require engineered fitness functions or domain-specific prompt design. We show that the evolved system generalizes to unseen prompts without retraining. By treating natural language as a control layer, the system suggests a future in which spoken or written prompts could direct computational, robotic, or biological systems to desired behaviors. This work provides a concrete step toward this vision of AI-biology partnerships, in which language replaces mathematical objective functions, fixed rules, and domain-specific programming.

  • 5 authors
·
Sep 11, 2025

Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks

Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, offer a high potential for designing de novo molecules. However, to be utilisable in real life drug development pipelines, these models should be able to design drug like and target centric molecules. In this study, we propose an end to end generative system, DrugGEN, for the de novo design of drug candidate molecules that interact with intended target proteins. The proposed method represents molecules as graphs and processes them via a generative adversarial network comprising graph transformer layers. The system is trained using a large dataset of drug like compounds and target specific bioactive molecules to design effective inhibitory molecules against the AKT1 protein, which is critically important in developing treatments for various types of cancer. We conducted molecular docking and dynamics to assess the target centric generation performance of the model, as well as attention score visualisation to examine model interpretability. In parallel, selected compounds were chemically synthesised and evaluated in the context of in vitro enzymatic assays, which identified two bioactive molecules that inhibited AKT1 at low micromolar concentrations. These results indicate that DrugGEN's de novo molecules have a high potential for interacting with the AKT1 protein at the level of its native ligands. Using the open access DrugGEN codebase, it is possible to easily train models for other druggable proteins, given a dataset of experimentally known bioactive molecules.

  • 10 authors
·
Feb 15, 2023

MoReact: Generating Reactive Motion from Textual Descriptions

Modeling and generating human reactions poses a significant challenge with broad applications for computer vision and human-computer interaction. Existing methods either treat multiple individuals as a single entity, directly generating interactions, or rely solely on one person's motion to generate the other's reaction, failing to integrate the rich semantic information that underpins human interactions. Yet, these methods often fall short in adaptive responsiveness, i.e., the ability to accurately respond to diverse and dynamic interaction scenarios. Recognizing this gap, our work introduces an approach tailored to address the limitations of existing models by focusing on text-driven human reaction generation. Our model specifically generates realistic motion sequences for individuals that responding to the other's actions based on a descriptive text of the interaction scenario. The goal is to produce motion sequences that not only complement the opponent's movements but also semantically fit the described interactions. To achieve this, we present MoReact, a diffusion-based method designed to disentangle the generation of global trajectories and local motions sequentially. This approach stems from the observation that generating global trajectories first is crucial for guiding local motion, ensuring better alignment with given action and text. Furthermore, we introduce a novel interaction loss to enhance the realism of generated close interactions. Our experiments, utilizing data adapted from a two-person motion dataset, demonstrate the efficacy of our approach for this novel task, which is capable of producing realistic, diverse, and controllable reactions that not only closely match the movements of the counterpart but also adhere to the textual guidance. Please find our webpage at https://xiyan-xu.github.io/MoReactWebPage.

  • 4 authors
·
Sep 28, 2025

Scalable Evaluation of Online Facilitation Strategies via Synthetic Simulation of Discussions

Limited large-scale evaluations exist for facilitation strategies of online discussions due to significant costs associated with human involvement. An effective solution is synthetic discussion simulations using Large Language Models (LLMs) to create initial pilot experiments. We propose a simple, generalizable, LLM-driven methodology to prototype the development of LLM facilitators, and produce high-quality synthetic data without human involvement. We use our methodology to test whether current facilitation strategies can improve the performance of LLM facilitators. We find that, while LLM facilitators significantly improve synthetic discussions, there is no evidence that the application of more elaborate facilitation strategies proposed in modern Social Science research lead to further improvements in discussion quality, compared to more basic approaches. Additionally, we find that small LLMs (such as Mistral Nemo 12B) can perform comparably to larger models (such as LLaMa 70B), and that special instructions must be used for instruction-tuned models to induce toxicity in synthetic discussions. We confirm that each component of our methodology contributes substantially to high quality data via an ablation study. We release an open-source framework, "SynDisco" (pip install syndisco), which implements our methodology. We also release the "Virtual Moderation Dataset" (https://paperswithcode.com/dataset/vmd), a large, publicly available dataset containing LLM-generated and LLM-annotated discussions using multiple open-source LLMs.

  • 3 authors
·
Mar 13, 2025

Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

  • 3 authors
·
Aug 2, 2023

Rethinking Molecule Synthesizability with Chain-of-Reaction

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. There have been considerable attempts to address this problem, but given the exponentially large combinatorial space of synthesizable molecules, existing methods have shown limited coverage of the space and poor molecular optimization performance. To tackle these problems, we introduce ReaSyn, a generative framework for synthesizable projection where the model explores the neighborhood of given molecules in the synthesizable space by generating pathways that result in synthesizable analogs. To fully utilize the chemical knowledge contained in the synthetic pathways, we propose a novel perspective that views synthetic pathways akin to reasoning paths in large language models (LLMs). Specifically, inspired by chain-of-thought (CoT) reasoning in LLMs, we introduce the chain-of-reaction (CoR) notation that explicitly states reactants, reaction types, and intermediate products for each step in a pathway. With the CoR notation, ReaSyn can get dense supervision in every reaction step to explicitly learn chemical reaction rules during supervised training and perform step-by-step reasoning. In addition, to further enhance the reasoning capability of ReaSyn, we propose reinforcement learning (RL)-based finetuning and goal-directed test-time compute scaling tailored for synthesizable projection. ReaSyn achieves the highest reconstruction rate and pathway diversity in synthesizable molecule reconstruction and the highest optimization performance in synthesizable goal-directed molecular optimization, and significantly outperforms previous synthesizable projection methods in synthesizable hit expansion. These results highlight ReaSyn's superior ability to navigate combinatorially-large synthesizable chemical space.

  • 8 authors
·
Sep 19, 2025

InstructBioMol: Advancing Biomolecule Understanding and Design Following Human Instructions

Understanding and designing biomolecules, such as proteins and small molecules, is central to advancing drug discovery, synthetic biology, and enzyme engineering. Recent breakthroughs in Artificial Intelligence (AI) have revolutionized biomolecular research, achieving remarkable accuracy in biomolecular prediction and design. However, a critical gap remains between AI's computational power and researchers' intuition, using natural language to align molecular complexity with human intentions. Large Language Models (LLMs) have shown potential to interpret human intentions, yet their application to biomolecular research remains nascent due to challenges including specialized knowledge requirements, multimodal data integration, and semantic alignment between natural language and biomolecules. To address these limitations, we present InstructBioMol, a novel LLM designed to bridge natural language and biomolecules through a comprehensive any-to-any alignment of natural language, molecules, and proteins. This model can integrate multimodal biomolecules as input, and enable researchers to articulate design goals in natural language, providing biomolecular outputs that meet precise biological needs. Experimental results demonstrate InstructBioMol can understand and design biomolecules following human instructions. Notably, it can generate drug molecules with a 10% improvement in binding affinity and design enzymes that achieve an ESP Score of 70.4, making it the only method to surpass the enzyme-substrate interaction threshold of 60.0 recommended by the ESP developer. This highlights its potential to transform real-world biomolecular research.

  • 12 authors
·
Oct 10, 2024

Low-Interaction-Rank Learning: Unifying Multiplicative Dual-Encoder Heads

A multiplicative dual-encoder network computes a real-valued output for a pair of inputs as the inner product of their separate encodings. This architecture has been developed independently in operator learning, bipartite matching, contrastive vision-language models, retrieval, and other areas, yet no unified theory guides the basic design decisions: how many interaction modes to represent, how to normalize the encoders, and when the architecture should be avoided. We provide such a foundation by introducing the class of functions of low interaction rank, a class whose intrinsic complexity is measured by its interaction spectrum. Within this framework, approximation error decomposes into a spectral truncation term and an encoder-realization term; sample complexity is governed by the sum of the two encoder complexities rather than their product; and a usability criterion based on spectral decay determines when the architecture can succeed. The same framework exposes a central identifiability problem: the encoders are defined only up to a linear gauge symmetry that leaves the learned coordinates arbitrary. We show that normalization is gauge fixing and that whitening pins the interaction modes up to permutation and sign, thereby explaining the uninterpretability of contrastive dimensions and providing a constructive remedy. Experiments on synthetic kernels, operator learning, and CLIP models validate the theoretical predictions: spectral decay rates match the predicted scaling, whitening recovers the true modes, and independently trained CLIP models are related by a single rotation which, after removal by whitening, exposes interpretable concept axes. The code of this paper is provided at https://github.com/RS2002/Mul-Net .

  • 2 authors
·
Aug 11