arXiv subjects

Yu Yao

Publications and source records attributed to Yu Yao.

At least 37 records · Page 2Linked to original sources

arXiv2026

Harnessing AtomisticSkills for Agentic Atomistic Research

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into agent skills and tools, AtomisticSkills provides agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design, multimodal X-ray diffraction pattern analysis, and screening of Fe-oxide catalysts for oxygen evolution reaction. AtomisticSkills provides a critical agent infrastructure towards building fully autonomous AI scientists.

physics.chem-ph↗

arXiv2026

Beyond Individual Intelligence: Surveying Collaboration, Failure Attribution, and Self-Evolution in LLM-based Multi-Agent Systems

LLM-based autonomous agents have demonstrated strong capabilities in reasoning, planning, and tool use, yet remain limited when tasks require sustained coordination across roles, tools, and environments. Multi-agent systems address this through structured collaboration among specialized agents, but tighter coordination also amplifies a less explored risk: errors can propagate across agents and interaction rounds, producing failures that are difficult to diagnose and rarely translate into structural self-improvement. Existing surveys cover individual agent capabilities, multi-agent collaboration, or agent self-evolution separately, leaving the causal dependencies among them unexamined. This survey provides a unified review organized around four causally linked stages, which we term the LIFE progression: Lay the capability foundation, Integrate agents through collaboration, Find faults through attribution, and Evolve through autonomous self-improvement. For each stage, we provide systematic taxonomies and formally characterize the dependencies between adjacent stages, revealing how each stage both depends on and constrains the next. Beyond synthesizing existing work, we identify open challenges at stage boundaries and propose a cross-stage research agenda for closed-loop multi-agent systems capable of continuously diagnosing failures, reorganizing structures, and refining agent behaviors, extending current coordination frameworks toward more self-organizing forms of collective intelligence. By bridging these previously fragmented research threads, this survey aims to offer both a systematic reference and a conceptual roadmap toward autonomous, self-improving multi-agent intelligence.

cs.AI↗

arXiv2026

D-PACE: Dynamic Position-Aware Cross-Entropy for Parallel Speculative Drafting

Speculative decoding accelerates LLM inference by having a small drafter propose tokens that a larger target model verifies in parallel. Recent diffusion-based parallel drafters such as DFlash predict the full B-token block in one forward pass, enabling deeper drafters and longer accepted blocks. However, existing multi-token drafter objectives often use fixed position-dependent weighting schedules, such as head-dependent weights or block-position decays, which do not adapt as the positions limiting acceptance change during training. To address this, we derive per-position training weights from a differentiable surrogate of expected accepted draft length, matching the weight of each position to its log-probability gradient contribution. The resulting loss, D-PACE (Dynamic Position-Aware Cross-Entropy), shifts training signal toward positions that currently limit acceptance as the drafter improves. Across six benchmarks, two Qwen3-4B draft depths, two decoding temperatures, and two additional target models, D-PACE consistently improves both wall-clock speedup and average emitted length, with 2.3\% measured training-time overhead and no changes to the drafter architecture or inference procedure.

cs.LG↗

arXiv2026

Nonlinear exceptional points in an integrated acoustic-wave oscillator for longwave infrared sensing

Exceptional points (EP) featuring enhanced responsivity and rich dynamics have attracted extensive attentions in device developments and sensing applications. However, it remains debated whether employing EP systems is beneficial in practical sensing applications. Here, we demonstrate that a nonlinear EP in our microwave-frequency acoustic-wave oscillator improves longwave infrared (LWIR) detection under practical conditions. By phase tuning the nonlinear gain, our detector can be operated at different conditions with respect to the nonlinear EP. Compared with operation away from EP, our detector at EP shows a 33-fold improvement in responsivity and an 8.75-fold extension of 3-dB bandwidth. We observe a 6-fold enhancement in signal-to-noise ratio at an input modulation frequency of 6.2 kHz. At the incident LWIR wavelength of 9.6 um, our detector at EP exhibits a noise equivalent power (NEP) of 310 pW*Hz^-1/2 at input frequency of 10 kHz, yielding a figure of merit, product of NEP and time constant, of 9.87*10^-3 pW*Hz^-3/2, a 10-fold improvement over operation away from EP. Our integrated acoustic devices offer a versatile platform for exploring noise dynamics and developing practical sensors that exploit non-Hermitian nonlinearities.

physics.optics↗

arXiv2026

Early Warning of Intraoperative Adverse Events via Transformer-Driven Multi-Label Learning

Early warning of intraoperative adverse events plays a vital role in reducing surgical risk and improving patient safety. While deep learning has shown promise in predicting the single adverse event, several key challenges remain: overlooking adverse event dependencies, underutilizing heterogeneous clinical data, and suffering from the class imbalance inherent in medical datasets. To address these issues, we construct the first Multi-label Adverse Events dataset (MuAE) for intraoperative adverse events prediction, covering six critical events. Next, we propose a novel Transformerbased multi-label learning framework (IAENet) that combines an improved Time-Aware Feature-wise Linear Modulation (TAFiLM) module for static covariates and dynamic variables robust fusion and complex temporal dependencies modeling. Furthermore, we introduce a Label-Constrained Reweighting Loss (LCRLoss) with co-occurrence regularization to effectively mitigate intra-event imbalance and enforce structured consistency among frequently co-occurring events. Extensive experiments demonstrate that IAENet consistently outperforms strong baselines on 5, 10, and 15-minute early warning tasks, achieving improvements of +5.05%, +2.82%, and +7.57% on average F1 score. These results highlight the potential of IAENet for supporting intelligent intraoperative decision-making in clinical practice.

cs.LG↗

arXiv2026

SubFlow: Sub-mode Conditioned Flow Matching for Diverse One-Step Generation

Flow matching has emerged as a powerful generative framework, with recent few-step methods achieving remarkable inference acceleration. However, we identify a critical yet overlooked limitation: these models suffer from severe diversity degradation, concentrating samples on dominant modes while neglecting rare but valid variations of the target distribution. We trace this degradation to averaging distortion: when trained with MSE objectives, class-conditional flows learn a frequency-weighted mean over intra-class sub-modes, causing the model to over-represent high-density modes while systematically neglecting low-density ones. To address this, we propose SubFlow, Sub-mode Conditioned Flow Matching, which eliminates averaging distortion by decomposing each class into fine-grained sub-modes via semantic clustering and conditioning the flow on sub-mode indices. Each conditioned sub-distribution is approximately unimodal, so the learned flow accurately targets individual modes with no averaging distortion, restoring full mode coverage in a single inference step. Crucially, SubFlow is entirely plug-and-play: it integrates seamlessly into existing one-step models such as MeanFlow and Shortcut Models without any architectural modifications. Extensive experiments on ImageNet-256 demonstrate that SubFlow yields substantial gains in generation diversity (Recall) while maintaining competitive image quality (FID), confirming its broad applicability across different one-step generation frameworks. Project page: https://yexionglin.github.io/subflow.

cs.LG↗

arXiv2026

SmartCLIP: Modular Vision-language Alignment with Identification Guarantees

Contrastive Language-Image Pre-training (CLIP)~\citep{radford2021learning} has emerged as a pivotal model in computer vision and multimodal learning, achieving state-of-the-art performance at aligning visual and textual representations through contrastive learning. However, CLIP struggles with potential information misalignment in many image-text datasets and suffers from entangled representation. On the one hand, short captions for a single image in datasets like MSCOCO may describe disjoint regions in the image, leaving the model uncertain about which visual features to retain or disregard. On the other hand, directly aligning long captions with images can lead to the retention of entangled details, preventing the model from learning disentangled, atomic concepts -- ultimately limiting its generalization on certain downstream tasks involving short prompts. In this paper, we establish theoretical conditions that enable flexible alignment between textual and visual representations across varying levels of granularity. Specifically, our framework ensures that a model can not only \emph{preserve} cross-modal semantic information in its entirety but also \emph{disentangle} visual representations to capture fine-grained textual concepts. Building on this foundation, we introduce \ours, a novel approach that identifies and aligns the most relevant visual and textual representations in a modular manner. Superior performance across various tasks demonstrates its capability to handle information misalignment and supports our identification theory. The code is available at https://github.com/Mid-Push/SmartCLIP.

cs.CV↗

arXiv2026

ReDON: Recurrent Diffractive Optical Neural Processor with Reconfigurable Self-Modulated Nonlinearity

Diffractive optical neural networks (DONNs) have demonstrated unparalleled energy efficiency and parallelism by processing information directly in the optical domain. However, their computational expressivity is constrained by static, passive diffractive phase masks that lack efficient nonlinear responses and reprogrammability. To address these limitations, we introduce the Recurrent Diffractive Optical Neural Processor (ReDON), a novel architecture featuring reconfigurable, recurrent self-modulated nonlinearity. This mechanism enables dynamic, input-dependent optical transmission through in-situ electro-optic self-modulation, providing a highly efficient and reprogrammable approach to optical computation. Inspired by the gated linear unit (GLU) used in large language models, ReDON senses a fraction of the propagating optical field and modulates its phase or intensity via a lightweight parametric function, enabling effective nonlinearity with minimal inference overhead. As a non-von Neumann architecture in which the primary weighting elements (metasurfaces) remain fixed, ReDON substantially extends the nonlinear representational capacity and task adaptability of conventional DONNs through recurrent optical hardware reuse and dynamically tunable nonlinearity. We systematically investigate various self-modulation configurations to characterize the trade-offs between hardware efficiency and computational expressivity. On image recognition and segmentation benchmarks, ReDON improves test accuracy and mean intersection-over-union (mIoU) by up to 20% compared with prior DONNs employing either optical or digital nonlinearities at comparable model complexity and negligible additional power consumption. This work establishes a new paradigm for reconfigurable nonlinear optical computing, uniting recurrence and self-modulation within non-von Neumann analog processors.

physics.optics↗

arXiv2026

Contact-Guided 3D Genome Structure Generation of E. coli via Diffusion Transformers

In this study, we present a conditional diffusion-transformer framework for generating ensembles of three-dimensional Escherichia coli genome conformations guided by Hi-C contact maps. Instead of producing a single deterministic structure, we formulate genome reconstruction as a conditional generative modeling problem that samples heterogeneous conformations whose ensemble-averaged contacts are consistent with the input Hi-C data. A synthetic dataset is constructed using coarse-grained molecular dynamics simulations to generate chromatin ensembles and corresponding Hi-C maps under circular topology. Our models operate in a latent diffusion setting with a variational autoencoder that preserves per-bin alignment and supports replication-aware representations. Hi-C information is injected through a transformer-based encoder and cross-attention, enforcing a physically interpretable one-way constraint from Hi-C to structure. The model is trained using a flow-matching objective for stable optimization. On held-out ensembles, generated structures reproduce the input Hi-C distance-decay and structural correlation metrics while maintaining substantial conformational diversity, demonstrating the effectiveness of diffusion-based generative modeling for ensemble-level 3D genome reconstruction.

cs.LG↗

arXiv2026

i-PhysGaussian: Implicit Physical Simulation for 3D Gaussian Splatting

Physical simulation predicts future states of objects based on material properties and external loads, enabling blueprints for both Industry and Engineering to conduct risk management. Current 3D reconstruction-based simulators typically rely on explicit, step-wise updates, which are sensitive to step time and suffer from rapid accuracy degradation under complicated scenarios, such as high-stiffness materials or quasi-static movement. To address this, we introduce i-PhysGaussian, a framework that couples 3D Gaussian Splatting (3DGS) with an implicit Material Point Method (MPM) integrator. Unlike explicit methods, our solution obtains an end-of-step state by minimizing a momentum-balance residual through implicit Newton-type optimization with a GMRES solver. This formulation significantly reduces time-step sensitivity and ensures physical consistency. Our results demonstrate that i-PhysGaussian maintains stability at up to 20x larger time steps than explicit baselines, preserving structural coherence and smooth motion even in complex dynamic transitions.

cs.LG↗

arXiv2026

Roundtable Policy: Confidence-Weighted-Consensus Aggregation Improves Multi-Agent-System Reasoning

Multi-agent systems have demonstrated exceptional performance in downstream tasks beyond diverse single agent baselines. A growing body of work has explored ways to improve their reasoning and collaboration, from vote, debate, to complex interaction protocols. However, it still remains opaque why specific choice would be preferred in multi-agent systems. Inspired by the decision-making mechanism of democratic committees and The Society of Mind, we introduce Roundtable Policy, an inference-time reasoning framework for multi-agent systems that performs inference through the weighted consensus of multiple LLMs. Through extensive experiments, we demonstrate its that this approach significantly enhances reasoning in complex heterogeneous scientific tasks. Roundtable Policy emphasizes structured and interpretable inference rather than opaque convergence, while requires only black-box access and uniform procedures, making it broadly applicable to diverse multi-agent systems.

cs.AI↗

arXiv2026

HapticMatch: An Exploration for Generative Material Haptic Simulation and Interaction

High-fidelity haptic feedback is essential for immersive virtual environments, yet authoring realistic tactile textures remains a significant bottleneck for designers. We introduce HapticMatch, a visual-to-tactile generation framework designed to democratize haptic content creation. We present a novel dataset containing precisely aligned pairs of micro-scale optical images, surface height maps, and friction-induced vibrations for 100 diverse materials. Leveraging this data, we explore and demonstrate that conditional generative models like diffusion and flow-matching can synthesize high-fidelity, renderable surface geometries directly from standard RGB photos. By enabling a "Scan-to-Touch" workflow, HapticMatch allows interaction designers to rapidly prototype multimodal surface sensations without specialized recording equipment, bridging the gap between visual and tactile immersion in VR/AR interfaces.

cs.HC↗

arXiv2025

Semantic Data Augmentation Enhanced Invariant Risk Minimization for Medical Image Domain Generalization

Deep learning has achieved remarkable success in medical image classification. However, its clinical application is often hindered by data heterogeneity caused by variations in scanner vendors, imaging protocols, and operators. Approaches such as invariant risk minimization (IRM) aim to address this challenge of out-of-distribution generalization. For instance, VIRM improves upon IRM by tackling the issue of insufficient feature support overlap, demonstrating promising potential. Nonetheless, these methods face limitations in medical imaging due to the scarcity of annotated data and the inefficiency of augmentation strategies. To address these issues, we propose a novel domain-oriented direction selector to replace the random augmentation strategy used in VIRM. Our method leverages inter-domain covariance as a guider for augmentation direction, guiding data augmentation towards the target domain. This approach effectively reduces domain discrepancies and enhances generalization performance. Experiments on a multi-center diabetic retinopathy dataset demonstrate that our method outperforms state-of-the-art approaches, particularly under limited data conditions and significant domain heterogeneity.

cs.CV↗

arXiv2025

DINO-Detect: A Simple yet Effective Framework for Blur-Robust AI-Generated Image Detection

With growing concerns over image authenticity and digital safety, the field of AI-generated image (AIGI) detection has progressed rapidly. Yet, most AIGI detectors still struggle under real-world degradations, particularly motion blur, which frequently occurs in handheld photography, fast motion, and compressed video. Such blur distorts fine textures and suppresses high-frequency artifacts, causing severe performance drops in real-world settings. We address this limitation with a blur-robust AIGI detection framework based on teacher-student knowledge distillation. A high-capacity teacher (DINOv3), trained on clean (i.e., sharp) images, provides stable and semantically rich representations that serve as a reference for learning. By freezing the teacher to maintain its generalization ability, we distill its feature and logit responses from sharp images to a student trained on blurred counterparts, enabling the student to produce consistent representations under motion degradation. Extensive experiments benchmarks show that our method achieves state-of-the-art performance under both motion-blurred and clean conditions, demonstrating improved generalization and real-world applicability. Source codes will be released at: https://github.com/JiaLiangShen/Dino-Detect-for-blur-robust-AIGC-Detection.

cs.CV↗

arXiv2025

VitalBench: A Rigorous Multi-Center Benchmark for Long-Term Vital Sign Prediction in Intraoperative Care

Intraoperative monitoring and prediction of vital signs are critical for ensuring patient safety and improving surgical outcomes. Despite recent advances in deep learning models for medical time-series forecasting, several challenges persist, including the lack of standardized benchmarks, incomplete data, and limited cross-center validation. To address these challenges, we introduce VitalBench, a novel benchmark specifically designed for intraoperative vital sign prediction. VitalBench includes data from over 4,000 surgeries across two independent medical centers, offering three evaluation tracks: complete data, incomplete data, and cross-center generalization. This framework reflects the real-world complexities of clinical practice, minimizing reliance on extensive preprocessing and incorporating masked loss techniques for robust and unbiased model evaluation. By providing a standardized and unified platform for model development and comparison, VitalBench enables researchers to focus on architectural innovation while ensuring consistency in data handling. This work lays the foundation for advancing predictive models for intraoperative vital sign forecasting, ensuring that these models are not only accurate but also robust and adaptable across diverse clinical environments. Our code and data are available at https://github.com/XiudingCai/VitalBench.

cs.LG↗

arXiv2025

Investigation of Resonances in the $Σ({1/2}^{-})$ System Based on the Chiral Quark Model

In this work, we investigate the resonance structures in the $Σ(1/2^-)$ system from both three-quark and five-quark perspectives within the framework of the chiral quark model. An accurate few-body computational approach, the Gaussian Expansion Method, is employed to construct the orbital wave functions of multiquark states. To reduce the model dependence on parameters, we fit two sets of parameters to check the stability of the results. The calculations show that our results remain stable despite changes in the parameters. In the three-quark calculations, two $Σ(1/2^-)$ states are obtained with energies around 1.8~GeV, which are good candidates for the experimentally observed $Σ(1750)$ and $Σ(1900)$. In the five-quark configuration, several stable resonance states are identified, including $Σπ$, $N \bar{K}$, and $N \bar{K}^{*}$. These resonance states survive the channel-coupling calculations under the complex-scaling framework and manifest as stable structures. Our results support the existence of a two-pole structure for the $Σ(1/2^-)$ system, predominantly composed of $Σπ$ and $N \bar{K}$ configurations, analogous to the well-known $Λ(1380)$-$Λ(1405)$ ($Σπ$-$N \bar{K}$) system. On the other hand, although the energy of the $N \bar{K}^{*}$ configuration is close to that of $Σ(1750)$ and $Σ(1900)$, the obtained width is not consistent with the experimental values. This suggests that the $N \bar{K}^{*}$ state needs to mix with three-quark components to better explain the experimental $Σ(1750)$ and $Σ(1900)$ states. According to our decay width calculations, the predicted two resonance states are primarily composed of $Σπ$ and $N \bar{K}$, with their main decay channel being $Λπ$.

hep-ph↗

arXiv2025

Ranked from Within: Ranking Large Multimodal Models Without Labels

Can the relative performance of a pre-trained large multimodal model (LMM) be predicted without access to labels? As LMMs proliferate, it becomes increasingly important to develop efficient ways to choose between them when faced with new data or tasks. The usual approach does the equivalent of giving the models an exam and marking them. We opt to avoid marking and the associated labor of determining the ground-truth answers. Instead, we explore other signals elicited and ascertain how well the models know their own limits, evaluating the effectiveness of these signals at unsupervised model ranking. We evaluate $47$ state-of-the-art LMMs (\eg, LLaVA) across $9$ visual question answering benchmarks, analyzing how well uncertainty-based metrics can predict relative model performance. Our findings show that uncertainty scores derived from softmax distributions provide a robust and consistent basis for ranking models across various tasks. This facilitates the ranking of LMMs on unlabeled data, providing a practical approach for selecting models for diverse target domains without requiring manual annotation.

cs.CV↗

arXiv2025

Self Identity Mapping

Regularization is essential in deep learning to enhance generalization and mitigate overfitting. However, conventional techniques often rely on heuristics, making them less reliable or effective across diverse settings. We propose Self Identity Mapping (SIM), a simple yet effective, data-intrinsic regularization framework that leverages an inverse mapping mechanism to enhance representation learning. By reconstructing the input from its transformed output, SIM reduces information loss during forward propagation and facilitates smoother gradient flow. To address computational inefficiencies, We instantiate SIM as $ ρ\text{SIM} $ by incorporating patch-level feature sampling and projection-based method to reconstruct latent features, effectively lowering complexity. As a model-agnostic, task-agnostic regularizer, SIM can be seamlessly integrated as a plug-and-play module, making it applicable to different network architectures and tasks. We extensively evaluate $ρ\text{SIM}$ across three tasks: image classification, few-shot prompt learning, and domain generalization. Experimental results show consistent improvements over baseline methods, highlighting $ρ\text{SIM}$'s ability to enhance representation learning across various tasks. We also demonstrate that $ρ\text{SIM}$ is orthogonal to existing regularization methods, boosting their effectiveness. Moreover, our results confirm that $ρ\text{SIM}$ effectively preserves semantic information and enhances performance in dense-to-dense tasks, such as semantic segmentation and image translation, as well as in non-visual domains including audio classification and time series anomaly detection. The code is publicly available at https://github.com/XiudingCai/SIM-pytorch.

cs.CV↗