arXiv subjects

Meng Liu

Publications and source records attributed to Meng Liu.

At least 55 records · Page 3Linked to original sources

arXiv2026

Exploring Synthesizable Chemical Space with Iterative Pathway Refinements

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of synthesizable molecules and suffer from poor coverage. To address this problem, we introduce ReaSyn, an iterative generative pathway refinement framework that obtains synthesizable analogs to input molecules by projecting them onto synthesizable space. Specifically, we propose a simple synthetic pathway representation that allows for generating pathways in both bottom-up and top-down traversal of synthetic trees. We design ReaSyn so that both bottom-up and top-down pathways can be sampled with a single unified autoregressive model. ReaSyn can thus iteratively refine subtrees of generated synthetic trees in a bidirectional manner. Further, we introduce a discrete flow model that refines the generated pathway at the entire pathway level with edit operations: insertion, deletion, and substitution. The iterative refinement cycle of (1) bottom-up decoding, (2) top-down decoding, and (3) holistic editing constitutes a powerful pathway reasoning strategy, allowing the model to explore the vast space of synthesizable molecules. Experimentally, 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.

cs.LG↗

arXiv2026

Agent-as-a-Judge

LLM-as-a-Judge has revolutionized AI evaluation by leveraging large language models for scalable assessments. However, as evaluands become increasingly complex, specialized, and multi-step, the reliability of LLM-as-a-Judge has become constrained by inherent biases, shallow single-pass reasoning, and the inability to verify assessments against real-world observations. This has catalyzed the transition to Agent-as-a-Judge, where agentic judges employ planning, tool-augmented verification, multi-agent collaboration, and persistent memory to enable more robust, verifiable, and nuanced evaluations. Despite the rapid proliferation of agentic evaluation systems, the field lacks a unified framework to navigate this shifting landscape. To bridge this gap, we present the first comprehensive survey tracing this evolution. Specifically, we identify key dimensions that characterize this paradigm shift and establish a developmental taxonomy. We organize core methodologies and survey applications across general and professional domains. Furthermore, we analyze frontier challenges and identify promising research directions, ultimately providing a clear roadmap for the next generation of agentic evaluation.

cs.CL↗

arXiv2025

Exo2Ego: Exocentric Knowledge Guided MLLM for Egocentric Video Understanding

AI personal assistants, deployed through robots or wearables, require embodied understanding to collaborate effectively with humans. However, current Multimodal Large Language Models (MLLMs) primarily focus on third-person (exocentric) vision, overlooking the unique challenges of first-person (egocentric) videos. Additionally, high acquisition costs limit data size, impairing MLLM performance. To address these challenges, we propose learning the mapping between exocentric and egocentric domains, leveraging the extensive exocentric knowledge within existing MLLMs to enhance egocentric video understanding. To this end, we introduce Ego-ExoClip, a pre-training dataset comprising 1.1M synchronized ego-exo clip-text pairs derived from Ego-Exo4D, together with the instruction-tuning dataset EgoIT, which is collected from multiple sources to enhance the model's instruction-following capabilities. Building upon the datasets, we propose a migration strategy and further design a progressive mapping learning pipeline with three stages: Demonstrator Self-Preparation, Demonstrator-Learner Guidance, and Learner Self-Practice. Extensive experiments across diverse egocentric tasks reveal that existing MLLMs perform inadequately in egocentric video understanding, while our model significantly outperforms these leading models.

cs.CV↗

arXiv2025

CogniPair: From LLM Chatbots to Conscious AI Agents -- GNWT-Based Multi-Agent Digital Twins for Social Pairing -- Dating & Hiring Applications

Current large language model (LLM) agents lack authentic human psychological processes necessary for genuine digital twins and social AI applications. To address this limitation, we present a computational implementation of Global Workspace Theory (GNWT) that integrates human cognitive architecture principles into LLM agents, creating specialized sub-agents for emotion, memory, social norms, planning, and goal-tracking coordinated through a global workspace mechanism. However, authentic digital twins require accurate personality initialization. We therefore develop a novel adventure-based personality test that evaluates true personality through behavioral choices within interactive scenarios, bypassing self-presentation bias found in traditional assessments. Building on these innovations, our CogniPair platform enables digital twins to engage in realistic simulated dating interactions and job interviews before real encounters, providing bidirectional cultural fit assessment for both romantic compatibility and workplace matching. Validation using 551 GNWT-Agents and Columbia University Speed Dating dataset demonstrates 72% correlation with human attraction patterns, 77.8% match prediction accuracy, and 74% agreement in human validation studies. This work advances psychological authenticity in LLM agents and establishes a foundation for intelligent dating platforms and HR technology solutions.

cs.AI↗

arXiv2025

MindCraft: How Concept Trees Take Shape In Deep Models

Large-scale foundation models demonstrate strong performance across language, vision, and reasoning tasks. However, how they internally structure and stabilize concepts remains elusive. Inspired by causal inference, we introduce the MindCraft framework built upon Concept Trees. By applying spectral decomposition at each layer and linking principal directions into branching Concept Paths, Concept Trees reconstruct the hierarchical emergence of concepts, revealing exactly when they diverge from shared representations into linearly separable subspaces. Empirical evaluations across diverse scenarios across disciplines, including medical diagnosis, physics reasoning, and political decision-making, show that Concept Trees recover semantic hierarchies, disentangle latent concepts, and can be widely applied across multiple domains. The Concept Tree establishes a widely applicable and powerful framework that enables in-depth analysis of conceptual representations in deep models, marking a significant step forward in the foundation of interpretable AI.

cs.LG↗

arXiv2025

Intention-Guided Cognitive Reasoning for Egocentric Long-Term Action Anticipation

Long-term action anticipation from egocentric video is critical for applications such as human-computer interaction and assistive technologies, where anticipating user intent enables proactive and context-aware AI assistance. However, existing approaches suffer from three key limitations: 1) underutilization of fine-grained visual cues from hand-object interactions, 2) neglect of semantic dependencies between verbs and nouns, and 3) lack of explicit cognitive reasoning, limiting generalization and long-term forecasting ability. To overcome these challenges, we propose INSIGHT, a unified two-stage framework for egocentric action anticipation. In the first stage, INSIGHT focuses on extracting semantically rich features from hand-object interaction regions and enhances action representations using a verb-noun co-occurrence matrix. In the second stage, it introduces a reinforcement learning-based module that simulates explicit cognitive reasoning through a structured process: visual perception (think) -> intention inference (reason) -> action anticipation (answer). Extensive experiments on Ego4D, EPIC-Kitchens-55, and EGTEA Gaze+ benchmarks show that INSIGHT achieves state-of-the-art performance, demonstrating its effectiveness and strong generalization capability.

cs.CV↗

arXiv2025

When Eyes and Ears Disagree: Can MLLMs Discern Audio-Visual Confusion?

Can Multimodal Large Language Models (MLLMs) discern confused objects that are visually present but audio-absent? To study this, we introduce a new benchmark, AV-ConfuseBench, which simulates an ``Audio-Visual Confusion'' scene by modifying the corresponding sound of an object in the video, e.g., mute the sounding object and ask MLLMs Is there a/an muted-object sound''. Experimental results reveal that MLLMs, such as Qwen2.5-Omni and Gemini 2.5, struggle to discriminate non-existent audio due to visually dominated reasoning. Motivated by this observation, we introduce RL-CoMM, a Reinforcement Learning-based Collaborative Multi-MLLM that is built upon the Qwen2.5-Omni foundation. RL-CoMM includes two stages: 1) To alleviate visually dominated ambiguities, we introduce an external model, a Large Audio Language Model (LALM), as the reference model to generate audio-only reasoning. Then, we design a Step-wise Reasoning Reward function that enables MLLMs to self-improve audio-visual reasoning with the audio-only reference. 2) To ensure an accurate answer prediction, we introduce Answer-centered Confidence Optimization to reduce the uncertainty of potential heterogeneous reasoning differences. Extensive experiments on audio-visual question answering and audio-visual hallucination show that RL-CoMM improves the accuracy by 10~30\% over the baseline model with limited training data. Follow: https://github.com/rikeilong/AVConfusion.

cs.CV↗

arXiv2025

Task-Aware 3D Affordance Segmentation via 2D Guidance and Geometric Refinement

Understanding 3D scene-level affordances from natural language instructions is essential for enabling embodied agents to interact meaningfully in complex environments. However, this task remains challenging due to the need for semantic reasoning and spatial grounding. Existing methods mainly focus on object-level affordances or merely lift 2D predictions to 3D, neglecting rich geometric structure information in point clouds and incurring high computational costs. To address these limitations, we introduce Task-Aware 3D Scene-level Affordance segmentation (TASA), a novel geometry-optimized framework that jointly leverages 2D semantic cues and 3D geometric reasoning in a coarse-to-fine manner. To improve the affordance detection efficiency, TASA features a task-aware 2D affordance detection module to identify manipulable points from language and visual inputs, guiding the selection of task-relevant views. To fully exploit 3D geometric information, a 3D affordance refinement module is proposed to integrate 2D semantic priors with local 3D geometry, resulting in accurate and spatially coherent 3D affordance masks. Experiments on SceneFun3D demonstrate that TASA significantly outperforms the baselines in both accuracy and efficiency in scene-level affordance segmentation.

cs.CV↗

arXiv2025

Revisiting Federated Fine-Tuning: A Single Communication Round is Enough for Foundation Models

The recent advancement of foundation models (FMs) has increased the demand for fine-tuning these models on large-scale cross-domain datasets. To address this, federated fine-tuning has emerged, allowing FMs to be fine-tuned on distributed datasets across multiple devices while ensuring data privacy. However, the substantial parameter size and the multi-round communication in federated learning algorithms result in prohibitively high communication costs, challenging the practicality of federated fine-tuning. In this paper, we identify and analyze, both theoretically and empirically, that the traditional multi-round aggregation algorithms may not be necessary for federated fine-tuning large FMs. Our experiments reveal that a single round of aggregation (i.e., one-shot federated fine-tuning) yields a global model performance comparable to that achieved through multiple rounds of aggregation. Through rigorous mathematical and empirical analyses, we demonstrate that large FMs, due to their extensive parameter sizes and pre-training on general tasks, achieve significantly lower training loss in one-shot federated fine-tuning compared to smaller models. Our extensive experiments show that one-shot federated fine-tuning significantly reduces communication costs. It also has the potential to enable asynchronous aggregation, enhances privacy, and maintains performance consistency with multi-round federated fine-tuning on both text generation and text-to-image generation tasks. Our findings provide insights to revolutionize federated fine-tuning in practice, enhancing efficiency, reducing costs, and expanding accessibility for FMs.

cs.LG↗

arXiv2025

ASTROFLOW: A Real-Time End-to-End Pipeline for Radio Single-Pulse Searches

Fast radio bursts (FRBs) are extremely bright, millisecond duration cosmic transients of unknown origin. The growing number of wide-field and high-time-resolution radio surveys, particularly with next-generation facilities such as the SKA and MeerKAT, will dramatically increase FRB discovery rates, but also produce data volumes that overwhelm conventional search pipelines. Real-time detection thus demands software that is both algorithmically robust and computationally efficient. We present Astroflow, an end-to-end, GPU-accelerated pipeline for single-pulse detection in radio time-frequency data. Built on a unified C++/CUDA core with a Python interface, Astroflow integrates RFI excision, incoherent dedispersion, dynamic-spectrum tiling, and a YOLO-based deep detector. Through vectorized memory access, shared-memory tiling, and OpenMP parallelism, it achieves 10x faster-than-real-time processing on consumer GPUs for a typical 150 s, 2048-channel observation, while preserving high sensitivity across a wide range of pulse widths and dispersion measures. These results establish the feasibility of a fully integrated, GPU-accelerated single-pulse search stack, capable of scaling to the data volumes expected from upcoming large-scale surveys. Astroflow offers a reusable and deployable solution for real-time transient discovery, and provides a framework that can be continuously refined with new data and models.

astro-ph.IM↗

arXiv2025

Decoding the Ear: A Framework for Objectifying Expressiveness from Human Preference Through Efficient Alignment

Recent speech-to-speech (S2S) models generate intelligible speech but still lack natural expressiveness, largely due to the absence of a reliable evaluation metric. Existing approaches, such as subjective MOS ratings, low-level acoustic features, and emotion recognition are costly, limited, or incomplete. To address this, we present DeEAR (Decoding the Expressive Preference of eAR), a framework that converts human preference for speech expressiveness into an objective score. Grounded in phonetics and psychology, DeEAR evaluates speech across three dimensions: Emotion, Prosody, and Spontaneity, achieving strong alignment with human perception (Spearman's Rank Correlation Coefficient, SRCC = 0.86) using fewer than 500 annotated samples. Beyond reliable scoring, DeEAR enables fair benchmarking and targeted data curation. It not only distinguishes expressiveness gaps across S2S models but also selects 14K expressive utterances to form ExpressiveSpeech, which improves the expressive score (from 2.0 to 23.4 on a 100-point scale) of S2S models. Demos and codes are available at https://github.com/FreedomIntelligence/ExpressiveSpeech

cs.SD↗

arXiv2025

Spatial Understanding from Videos: Structured Prompts Meet Simulation Data

Visual-spatial understanding, the ability to infer object relationships and layouts from visual input, is fundamental to downstream tasks such as robotic navigation and embodied interaction. However, existing methods face spatial uncertainty and data scarcity, limiting the 3D spatial reasoning capability of pre-trained vision-language models (VLMs). To address these challenges, we present a unified framework for enhancing 3D spatial reasoning in pre-trained VLMs without modifying their architecture. This framework combines SpatialMind, a structured prompting strategy that decomposes complex scenes and questions into interpretable reasoning steps, with ScanForgeQA, a scalable question-answering dataset built from diverse 3D simulation scenes through an automated construction process designed for fine-tuning. Extensive experiments across multiple benchmarks demonstrate the individual and combined effectiveness of our prompting and fine-tuning strategies, and yield insights that may inspire future research on visual-spatial understanding.

cs.CV↗

arXiv2025

\textsc{Gen2Real}: Towards Demo-Free Dexterous Manipulation by Harnessing Generated Video

Dexterous manipulation remains a challenging robotics problem, largely due to the difficulty of collecting extensive human demonstrations for learning. In this paper, we introduce \textsc{Gen2Real}, which replaces costly human demos with one generated video and drives robot skill from it: it combines demonstration generation that leverages video generation with pose and depth estimation to yield hand-object trajectories, trajectory optimization that uses Physics-aware Interaction Optimization Model (PIOM) to impose physics consistency, and demonstration learning that retargets human motions to a robot hand and stabilizes control with an anchor-based residual Proximal Policy Optimization (PPO) policy. Using only generated videos, the learned policy achieves a 77.3\% success rate on grasping tasks in simulation and demonstrates coherent executions on a real robot. We also conduct ablation studies to validate the contribution of each component and demonstrate the ability to directly specify tasks using natural language, highlighting the flexibility and robustness of \textsc{Gen2Real} in generalizing grasping skills from imagined videos to real-world execution.

cs.RO↗

arXiv2025

BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery

Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increasingly relies on computational scale, with recent protein language models (pLM) training on hundreds of graphical processing units (GPUs). We introduce the BioNeMo Framework to facilitate the training of computational biology and chemistry AI models across hundreds of GPUs. Its modular design allows the integration of individual components, such as data loaders, into existing workflows and is open to community contributions. We detail technical features of the BioNeMo Framework through use cases such as pLM pre-training and fine-tuning. On 256 NVIDIA A100s, BioNeMo Framework trains a three billion parameter BERT-based pLM on over one trillion tokens in 4.2 days. The BioNeMo Framework is open-source and free for everyone to use.

cs.LG↗

arXiv2025

TIME: Temporal-Sensitive Multi-Dimensional Instruction Tuning and Robust Benchmarking for Video-LLMs

Video large language models have achieved remarkable performance in tasks such as video question answering, however, their temporal understanding remains suboptimal. To address this limitation, we curate a dedicated instruction fine-tuning dataset that focuses on enhancing temporal comprehension across five key dimensions. In order to reduce reliance on costly temporal annotations, we introduce a multi-task prompt fine-tuning approach that seamlessly integrates temporal-sensitive tasks into existing instruction datasets without requiring additional annotations. Furthermore, we develop a novel benchmark for temporal-sensitive video understanding that not only fills the gaps in dimension coverage left by existing benchmarks but also rigorously filters out potential shortcuts, ensuring a more accurate evaluation. Extensive experimental results demonstrate that our approach significantly enhances the temporal understanding of video-LLMs while avoiding reliance on shortcuts.

cs.CV↗

arXiv2025

A Survey on Video Temporal Grounding with Multimodal Large Language Model

The recent advancement in video temporal grounding (VTG) has significantly enhanced fine-grained video understanding, primarily driven by multimodal large language models (MLLMs). With superior multimodal comprehension and reasoning abilities, VTG approaches based on MLLMs (VTG-MLLMs) are gradually surpassing traditional fine-tuned methods. They not only achieve competitive performance but also excel in generalization across zero-shot, multi-task, and multi-domain settings. Despite extensive surveys on general video-language understanding, comprehensive reviews specifically addressing VTG-MLLMs remain scarce. To fill this gap, this survey systematically examines current research on VTG-MLLMs through a three-dimensional taxonomy: 1) the functional roles of MLLMs, highlighting their architectural significance; 2) training paradigms, analyzing strategies for temporal reasoning and task adaptation; and 3) video feature processing techniques, which determine spatiotemporal representation effectiveness. We further discuss benchmark datasets, evaluation protocols, and summarize empirical findings. Finally, we identify existing limitations and propose promising research directions. For additional resources and details, readers are encouraged to visit our repository at https://github.com/ki-lw/Awesome-MLLMs-for-Video-Temporal-Grounding.

cs.CV↗

arXiv2025

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

cs.LG↗

arXiv2025

GenMol: A Drug Discovery Generalist with Discrete Diffusion

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework that uses only a single discrete diffusion model to handle diverse drug discovery scenarios. GenMol generates Sequential Attachment-based Fragment Embedding (SAFE) sequences through non-autoregressive bidirectional parallel decoding, thereby allowing the utilization of a molecular context that does not rely on the specific token ordering while having better sampling efficiency. GenMol uses fragments as basic building blocks for molecules and introduces fragment remasking, a strategy that optimizes molecules by regenerating masked fragments, enabling effective exploration of chemical space. We further propose molecular context guidance (MCG), a guidance method tailored for masked discrete diffusion of GenMol. GenMol significantly outperforms the previous GPT-based model in de novo generation and fragment-constrained generation, and achieves state-of-the-art performance in goal-directed hit generation and lead optimization. These results demonstrate that GenMol can tackle a wide range of drug discovery tasks, providing a unified and versatile approach for molecular design. Our code is available at https://github.com/NVIDIA-Digital-Bio/genmol.

cs.LG↗