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Yuan Tian

Publications and source records attributed to Yuan Tian.

At least 37 records · Page 2Linked to original sources
arXiv2026

HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design

Polymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials discovery, the hierarchical structure of polymers across multiple length scales makes them inherently difficult to represent in a unified and physically meaningful way. Here we introduce HiPoly, a polymer-native AI framework that processes complete polymer descriptions through a three-level hierarchical graph architecture built on the G2RINS representation. HiPoly encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, using physically motivated design principles that mirror the multi-scale nature of polymeric systems. The framework establishes an end-to-end AI-driven workflow from experimental formulation data to property prediction, generative molecular design, and physics-based validation through molecular simulations, all unified by a single polymer representation. We demonstrate state-of-the-art prediction accuracy for thermophysical properties of multi-component polymer systems, with ablation studies confirming that each hierarchical design choice contributes independently to model performance. As an example, the generative design pathway is applied here to the discovery of sustainable alternatives to persistent fluorinated polymers, where it is possible to identify and independently validate PFAS-free candidates with target surface-energy properties. This work demonstrates how polymer-native AI can accelerate discovery by linking representation, prediction, and design across complex polymer chemistries.

physics.chem-ph↗
arXiv2026

Hearing the Whispers: Black-Box Membership Inference Attacks on Finetuned TTS Models

Text-to-Speech (TTS) foundation models are increasingly fine-tuned on private datasets to synthesize highly personalized voices, introducing severe privacy risks by exposing both biometric identities and sensitive speech content. Existing black-box membership inference attacks (MIAs) follow a two-stage pipeline of query generation and representation engineering, both of which face unique challenges when adapted to TTS. For query generation, dual conditioning on synthesis text and reference speech creates a large and underexplored query design space with no established criterion for identifying an effective query. For representation engineering, the multi-level speech characteristics and temporal variability of speech make low-level representations and direct comparisons inadequate for capturing membership signals. To address these challenges, we present the first black-box MIA framework explicitly tailored to TTS models at both the speaker and record levels. For query generation, we characterize the feasible query space and establish two criteria, scorable extent and memorization elicitation, for evaluating five representative queries, identifying recitation as the strongest. For representation engineering, we obtain multi-level speech representations from embedding models and temporally align the generated and target audio for fine-grained comparison. Evaluations across three state-of-the-art TTS models (CosyVoice2, F5-TTS, and XTTS-v2) fine-tuned on two benchmark datasets (VCTK and British Dialect) reveal severe privacy leakage: speaker-level AUC remains above 0.80 and approaches 1.0 in the strongest settings, while record-level AUC ranges from 0.80 to 0.90 and remains effective even in challenging scenarios where both members and non-members are of the same speakers. We further identify speech characteristics associated with disproportionate vulnerability to memorization.

cs.CR↗
arXiv2026

SafeAtlas-VL: Beyond Binary Multimodal Safety with Large-Scale Data and Guard Models

Multimodal safety moderation requires distinguishing risks arising from visual content, user intent, and assistant behavior. Existing safeguards, however, are typically trained for a single judgment target and reduce safety assessment to a binary decision. Consequently, risk becomes difficult to compare across a multimodal interaction, and ambiguous cases are obscured. We introduce SafeAtlas-VL, a dataset of 1.5M training instances that places image-, request-, and response-level judgments on a five-level ordered scale. We curate a broad collection of safety-relevant data from both real-world and synthetic sources and apply a disagreement-aware annotation procedure. The resulting dataset spans 15 harm categories and 55 fine-grained subcategories, covering a broad range of multimodal safety scenarios. We also construct SafeAtlas-Bench, a held-out set of 5,000 instances for evaluating five-level predictions and continuous risk scores. Upon this dataset, we train the SafeAtlas Guard series of models via target-conditioned tuning for multimodal safety detection. Our models not only perform five-way classification of safety levels but also map safety to continuous scores through a soft cumulative ordinal head. Experimental results demonstrate that guard models trained on our dataset exhibit strong generalization: even without using the training sets of other benchmarks, they achieve competitive performance on the corresponding test sets. Notably, our 8B model attains the overall best performance, outperforming the previous SOTA by approximately 4% in F1 score. Code, data, and models are released to support further research. Warning: this paper contains example data that may be offensive, harmful, graphic, or disturbing.

cs.AI↗
arXiv2026

NoteFlow: Leveraging Charts as Sight Glasses for Consistent and Continuous Data Flow Tracing

Computational notebooks offer a flexible environment for exploratory data analysis (EDA), but this flexibility often leads to disorganized and iterative execution of notebook cells, making it difficult to track how data states evolve. Consequently, data scientists must devote extra mental effort to staying aware of data states, which is both tedious and prone to overlooking anomalies. To address this challenge, we developed NoteFlow, a notebook extension that leverages charts as ``sight glasses'' to provide a consistent and continuous tracing of data flow. NoteFlow allows users to (1) validate various facets of the current data state using recommended charts provided immediately after each cell execution, and (2) trace the global evolution of selected charts to continuously observe how particular data attributes evolve throughout the EDA process. We evaluated NoteFlow's effectiveness through a controlled study with 12 participants and a one-month field study with 2 data scientists on real-world workflows.

cs.HC↗
arXiv2026

Visualizing flat-band spatial renormalization in rhombohedral graphene superlattices

Rhombohedral graphene/hBN moiré superlattices exhibit flat-band-driven emergent phases, including superconductivity and the fractional quantum anomalous Hall effect (FQAHE), yet the microscopic role of the moiré potential remains unclear. Here, using scanning tunneling microscopy, we visualize moiré-modulated spatial renormalization of flat bands in rhombohedral pentalayer and tetralayer graphene/hBN superlattices. We observe spatially hierarchical filling, manifested as periodic energy shifts of the flat bands at the moiré scale, leading to spatial reshaping of correlated states in the interacting regime. Remarkably, this modulation vanishes below a ~10 nm moiré period--the same threshold below which the FQAHE is absent. Theoretical modeling attributes this mechanism to atomic-corrugation-induced charge redistribution. Our work provides real-space visualization of moiré-engineered flat-band reconstruction, resolving a key link between moiré periodic potential and emergent topological order.

cond-mat.mes-hall↗
arXiv2026

Accelerated Genetic Programming Hyper-Heuristics for Simulation-Based Scheduling via Agentic AI

Python is widely used in scientific research because it enables rapid development and provides rich ecosystems for data analysis, artificial intelligence (AI), and machine learning. However, customized research code can become prohibitively slow as experiments scale. This challenge is particularly acute in discrete-event project-scheduling simulations, where sequential state updates, nested loops, conditional evaluations, and object-oriented structures limit the benefits of compiled numerical and GPU-accelerated libraries. Addressing these bottlenecks typically requires iterative profiling, refactoring, testing, and validation, yet researchers may lack the time or specialized software-engineering expertise for low-level optimization. This paper presents a systematic refactoring approach using Claude agentic AI on real-world project-scheduling workloads in a high-performance computing (HPC) environment. Guided by representative benchmarks and correctness checks, the agent identifies bottlenecks, implements targeted optimizations, and evaluates their effects, while the researcher retains final control. Testing runtime reduced from 1,298 seconds to under 200 seconds without changing outputs, saving four million core-hours (NZ\$320,000) annually.

cs.SE↗
arXiv2026

MUSE: An Interactive Meta-Agent for Understanding and Steering LLM-powered Data Science Systems

Recent advances in large language models have enabled a new class of agentic data science systems that allow users to complete complex data science workflows through natural language. Although these systems can significantly reduce manual effort, it remains difficult to diagnose their behavior and steer the reasoning process when failures or unexpected outputs occur. We present MUSE, an interactive meta-agent that enhances user understanding and control of agentic data science systems by (1) dynamically restructuring low-level execution traces into multiple semantic levels that support navigation from high-level overviews to low-level implementation details; (2) enabling users to reference specific workflow steps in context to ask grounded questions, provide feedback, and revise problematic steps without manually locating relevant execution history; and (3) supporting mixed-initiative steering by surfacing suspicious steps for inspection, scaffolding the repair process, and translating user repair intent into contextualized instructions for the underlying agent. In a between-subjects study (n = 15), MUSE improved task efficiency and increased users' confidence in understanding and steering agentic data science workflows.

cs.HC↗
arXiv2026

Guiding Large Language Models with Genetic Programming-Evolved Heuristic Knowledge for Dynamic Multi-Mode Project Scheduling

In dynamic multi-mode project scheduling, activities have alternative execution modes and uncertain durations, while precedence relations and limited resources constrain their execution. Heuristic priority rules support fast online decisions, but their design requires substantial domain expertise. Genetic programming (GP) hyper-heuristics can automatically evolve such rules. Large language models (LLMs), meanwhile, provide a flexible interface for interpreting scheduling information and explaining decisions. However, zero-shot LLM decisions may lack domain knowledge, consume many tokens, and vary across repeated queries. GP-evolved rules therefore provide a potential source of scheduling knowledge for guiding LLM decisions. Unlike existing LLM--GP hybrids that use LLMs to support heuristic evolution, we transfer knowledge in the reverse direction, using knowledge extracted from high-quality GP rules to guide an online LLM decision maker. We extract knowledge from high-quality GP rules and inject it through Feature Selection, Feature Hint, Rule Reference, and Rule Follow. These mechanisms are evaluated in terms of scheduling performance, token consumption, decision stability, and the feature focus expressed in generated rationales. GP-derived guidance generally improves the unguided LLM, but its representation matters. Simplifying the decision context or supplying explicit decision logic is more effective than highlighting important features. Feature Selection offers the best token efficiency, whereas Rule Follow achieves strong performance at greater token cost. Guidance also improves decision stability and changes the features expressed in generated rationales.

cs.AI↗
arXiv2026

CarbonNet: How Computer Vision Plays a Role in Climate Change? Application: Learning Geomechanics from Subsurface Geometry of CCS to Mitigate Global Warming

We introduce a new approach using computer vision to predict the land surface displacement from subsurface geometry images for Carbon Capture and Sequestration (CCS). CCS has been proved to be a key component for a carbon neutral society. However, scientists see there are challenges along the way including the high computational cost due to the large model scale and limitations to generalize a pre-trained model with complex physics. We tackle those challenges by training models directly from the subsurface geometry images. The goal is to understand the respons of land surface displacement due to carbon injection and utilize our trained models to inform decision making in CCS projects. We implement multiple models (CNN, ResNet, and ResNetUNet) for static mechanics problem, which is a image prediction problem. Next, we use the LSTM and transformer for transient mechanics scenario, which is a video prediction problem. It shows ResNetUNet outperforms the others thanks to its architecture in static mechanics problem, and LSTM shows comparable performance to transformer in transient problem. This report proceeds by outlining our dataset in detail followed by model descriptions in method section. Result and discussion state the key learning, observations, and conclusion with future work rounds out the paper.

cs.CV↗
arXiv2026

MobiDiff: Semantic-Aware Multi-Channel Discrete Diffusion for Human Mobility Data Generation

Human mobility data are essential for transportation optimization, urban planning, and resource allocation, yet real-world mobility data are costly to collect and difficult to share due to privacy concerns. Recent diffusion-based methods have shown promise in synthesizing realistic mobility patterns, but they typically rely on continuous or latent spatio-temporal traces, limiting their ability to natively model discrete semantic events with explicit region, activity, time, and interval structures. To address this issue, we introduce MobiDiff, an end-to-end discrete diffusion framework that efficiently generates mobility data by directly denoising multi-channel semantic skeletons, avoiding the costly interpolation, latent trace construction, and coarse-to-fine realization pipelines widely used in existing diffusion-based methods. Specifically, MobiDiff decomposes each human check-in event into spatial, activity, and temporal channels, and employs structured event-, group-, and channel-level masking to jointly capture trajectory-level mobility patterns and within-event dependencies. We evaluate generation fidelity, privacy-preserving, and efficiency on three large-scale real-world datasets from Atlanta, Boston, and Seattle. Results show that MobiDiff effectively preserves trajectory length and temporal interval distributions while remaining competitive across broader mobility statistics; it is also much faster than state-of-the-art methods, e.g., 5.3$\times$ faster than GeoGen on average during inference. These findings suggest that discrete diffusion offers an interpretable and efficient framework for synthetic mobility data generation.

cs.AI↗
arXiv2026

Bgolearn: a Unified Bayesian Optimization Framework for Accelerating Materials Discovery

Efficient exploration of vast compositional and processing spaces remains a major challenge in accelerated materials discovery. Bayesian optimization (BO) provides a principled approach to identify optimal materials with minimal experimentation, but its adoption has been limited by implementation complexity and a lack of domain-specific tools. Here, we present Bgolearn, a versatile Python framework that brings BO to materials research through intuitive interfaces, robust algorithms, and materials-focused workflows. Bgolearn supports single- and multi-objective optimization, multiple acquisition strategies, diverse surrogate models, and uncertainty quantification, enabling effective navigation of complex design spaces. Benchmark studies show that Bgolearn reduces experimental effort by 40-60\% compared with random search, grid search, and genetic algorithms, while achieving comparable or superior solution quality. Its effectiveness is demonstrated across case studies, including the discovery of maximum-elastic-modulus triply periodic minimal surface structures, ultra-high-hardness high-entropy alloys, and high-strength, high-ductility medium-Mn steels, and is further supported by numerous publications. With a modular architecture that integrates seamlessly into existing materials workflows and a graphical interface (BgoFace) that removes programming barriers, Bgolearn establishes a practical, reliable platform for Bayesian optimization in materials science. The software is openly available at https://github.com/Bin-Cao/Bgolearn.

cond-mat.mtrl-sci↗
arXiv2026

From Answer Generators to Reasoning Facilitators: Designing AI Tutors for Mathematical Reasoning in High-Stakes Environments

The rapid integration of Large Language Models (LLMs) into educational technology threatens to reduce mathematical learning to mere answer generation. This paper presents a generative study, usability study, and 12-participant field deployment of AITutor, an interactive system that translates theoretical pedagogical mechanisms into concrete user interface features. We explore how junior-high students preparing for high-stakes exams (Zhongkao) interact with AI tutoring. Through mixed-methods triangulation (7,379 telemetry events, 8 contextual observations, 10 interviews), we reveal that students actively resist traditional Socratic dialogue under time pressure, repurposing "answer-first" shortcuts as vital diagnostic checkpoints. We demonstrate how features like layered worked examples, step-linked visual grounding, and metacognitive scaffolding lower the interaction cost of reasoning repair. We contribute a "Reasoning-Centered Product Loop," offering actionable implications for designing AI that structurally supports the inspection, local repair, curriculum verification, and delayed retrieval of mathematical reasoning in the wild.

cs.HC↗
arXiv2026

Making Multimodal LLMs Reliable Chart Data Extractors: A Benchmark and Training Framework

Chart data extraction, which reverse-engineers data tables from chart images, is essential for reproducibility, analysis, retrieval, and redesign. Existing interactive tools are reliable but tedious, and mixed-initiative systems, while more efficient, lack generalizability. Recent multimodal large language models (MLLMs) offer a unified interface for chart interpretation, yet their ability to extract accurate data tables, especially without visible labels, remains unclear. We build a benchmark featuring diverse real-world charts without data labels to evaluate this capability. Results show that, while current MLLMs reliably reconstruct table structures, they struggle with precise value recovery. To address this, we revisit chart data extraction from a human-centered perspective and argue that extraction should follow a progressive learning process similar to how people read charts. Our training framework substantially improves numerical accuracy, achieving state-of-the-art performance with a 7B-parameter model. A user study further shows that our model effectively supports mixed-initiative workflows for reliable chart data extraction.

cs.HC↗
arXiv2026

VIGIL: Runtime Enforcement of Behavioral Specifications in AI Agent Skills

Agentic systems increasingly act through third-party skills, allowing model-generated decisions to affect files, communication channels, and cyber-physical devices. These skills often include natural-language specifications that define access permissions, disclosure limits, execution privileges, and required preconditions. Although such specifications describe the intended boundaries of skill behavior, they do not by themselves provide executable runtime enforcement. Enforcing them raises a contextual granularity challenge: even when a policy is written for a particular task context, a monitor must still decide which events to observe, what state to retain, how far across the execution to reason, and where to intervene. Choosing the wrong granularity can either block benign executions or miss violations that emerge only across multiple actions. Most existing enforcement mechanisms, however, assume a fixed event model or enforcement point. In this work, we present VIGIL, an end-to-end runtime enforcement framework for agentic systems. VIGIL checks an agent's actual execution trace against behavioral policies from skill specifications, operator-defined constraints, and global rules spanning multiple skills. To make such policies executable, VIGIL introduces a policy language that captures context-specific enforcement requirements over agent-tool events, including temporal dependencies, argument constraints, and value-flow conditions. The language is paired with symbolic evaluation rules that translate policies into SMT constraints over finite traces, allowing VIGIL to detect violations that depend on event order, argument relationships, or cross-call value flow rather than relying on fixed single-call filters. On real LLM-agent runs spanning office-document, operational, and engineering tasks, VIGIL detects policy violations with over 95% recall and a false-positive rate below 10%.

cs.CR↗
arXiv2026

Is GraphRAG Needed? From Basic RAG to Graph-/Agentic Solutions with Context Optimization

As advanced RAG variants like GraphRAG and Agentic RAG emerge, one leading question is when and how to use them. Here, we introduce a framework for different RAG scenarios evaluation and comparison on semi-structured knowledge bases, including regular RAG, GraphRAG, Modular RAG and Agentic RAG. We provide implementation for 9 standardized RAG scenarios, and conduct experiments for a comprehensive comparison. These scenarios are designed for real use cases regarding data and domain restrictions, spanning from simple document-based retrieval to advanced features such as hybrid text-graph retrieval, integration with computed or pre-defined domain knowledge graphs, agentic multi-step planning, and agent-graph integration. Besides, we present a novel context engineering method for GraphRAG and Agentic RAG, addressing the context/memory overflow issues, efficiently managing text and graph retrievals with new representations and agentic loop design, leading to 19%-53% reduction on token usage. Moreover, further analysis identifies a retrieval-generation gap where expanded retrieval does not proportionally improve generation quality, suggesting retrieval-oriented metrics overstate advanced retrieval benefits. This work provides data-driven insights on when and how to use them for building production-ready intelligent RAG systems.

cs.CL↗
arXiv2026

TACO: Task-Aware Column Description Generation Using LLMs

Generating accurate and informative column descriptions (e.g. "membership status of customers" for the column name "cust_mem") is essential for a wide range of downstream NLP tasks on tabular data, including NL2SQL, table question answering, and entity linking. This problem arises in enterprises, domain sciences, government data portals, and so on. Despite its importance, most real-world datasets suffer from missing or cryptic documentation, often due to abbreviated column names or domain-specific jargon. Existing approaches largely rely on single-prompt large language models (LLMs), which struggle with three key issues: (i) inconsistent or incorrect handling of abbreviations, (ii) hallucinated or incomplete descriptions, and (iii) redundancy or vagueness that hinders downstream performance. We present TACO, a task-aware framework for automatic column description generation using LLMs. TACO introduces a three-step pipeline: (1) abbreviation expansion, which standardizes column names; (2) description generation, which produces initial semantic descriptions enriched with synonyms and search-oriented keywords; and (3) description revision, which refines these outputs using simulated downstream tasks. In addition, we investigate human-in-the-loop extensions and release new evaluation datasets for entity linking and schema enrichment. Extensive experiments across public and proprietary datasets show that TACO consistently outperforms existing methods, improving downstream task performance by up to 32%.

cs.CL↗
arXiv2026

Repository-Level Solidity Code Generation with Large Language Models: From Prompting to Fine-Tuning

Large Language Models (LLMs) have shown strong capabilities in general-purpose code generation, but their effectiveness in specialized software domains remains underexplored. Solidity smart contracts represent a high-stakes domain where generated code must satisfy strict language-level, security, and software-engineering constraints. Existing benchmarks and metrics remain insufficient for repository-level Solidity generation, where models must synthesize complete contracts from natural language requirements. To address this gap, we introduce SolidityBench, a benchmark of 5,470 repository-level Solidity smart contracts paired with natural language descriptions. We also propose SolidityScore, a Solidity-aware semantic metric that emphasizes domain-critical constructs such as security modifiers, contract declarations, and Solidity-specific keywords. Using this benchmark, we evaluate representative code LLMs, including Qwen2.5-Coder, DeepSeek-Coder, and CodeLlama, across zero-shot prompting, Chain-of-Thought reasoning, in-context learning, retrieval-augmented generation, and supervised fine-tuning. The results show that general-purpose models exhibit systematic structural deficiencies in repository-level Solidity generation. Among non-parametric methods, retrieval-augmented generation performs best, while in-context learning degrades beyond two examples due to context saturation. Supervised fine-tuning achieves the largest improvement by internalizing Solidity-specific constraints into model parameters. Overall, our study provides a comprehensive benchmark for repository-level Solidity code generation and shows that high-quality domain data combined with supervised fine-tuning is the most effective strategy for improving the reliability of LLM-generated smart contracts.

cs.SE↗
arXiv2026

Emergent Misalignment Can Be Induced by Sycophancy and Reversed via Alignment Gating

Prior work has shown that fine-tuning large language models on malicious or incorrect outputs in narrow domains can induce broad misalignment and harmful behavior, a phenomenon known as emergent misalignment. However, efficient methods for reversing such misalignment remain limited. In this work, we make two contributions. First, we identify sycophancy fine-tuning, i.e., training models to passively agree with users' incorrect opinions, as a previously underexplored driver of emergent misalignment, and show that it induces broad and severe misaligned behavior. Second, we propose Alignment Gating, an efficient method for reversing emergent misalignment that inserts learnable and controllable gates into the model during fine-tuning. Through fine-tuning, these gates learn to identify the internal representations responsible for unsafe responses. Thus, amplifying or suppressing these representations then exacerbates or mitigates EM, respectively. We further find that alignment gating module exhibits strong generalization: gating weights obtained from narrow-domain fine-tuning substantially suppress broad-domain misaligned behavior while preserving the model's general capabilities.

cs.CL↗