Researcher profile

Yu Li

Yu Li contributes to research discovery and scholarly infrastructure.

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Published work

12 published item(s)

preprint2026arXiv

ACDZero: MCTS Agent for Mastering Automated Cyber Defense

Automated cyber defense (ACD) seeks to protect computer networks with minimal or no human intervention, reacting to intrusions by taking corrective actions such as isolating hosts, resetting services, deploying decoys, or updating access controls. However, existing approaches for ACD, such as deep reinforcement learning (RL), often face difficult exploration in complex networks with large decision/state spaces and thus require an expensive amount of samples. Inspired by the need to learn sample-efficient defense policies, we frame ACD in CAGE Challenge 4 (CAGE-4 / CC4) as a context-based partially observable Markov decision problem and propose a planning-centric defense policy based on Monte Carlo Tree Search (MCTS). It explicitly models the exploration-exploitation tradeoff in ACD and uses statistical sampling to guide exploration and decision making. We make novel use of graph neural networks (GNNs) to embed observations from the network as attributed graphs, to enable permutation-invariant reasoning over hosts and their relationships. To make our solution practical in complex search spaces, we guide MCTS with learned graph embeddings and priors over graph-edit actions, combining model-free generalization and policy distillation with look-ahead planning. We evaluate the resulting agent on CC4 scenarios involving diverse network structures and adversary behaviors, and show that our search-guided, graph-embedding-based planning improves defense reward and robustness relative to state-of-the-art RL baselines.

preprint2026arXiv

Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.

preprint2026arXiv

CuMA: Aligning LLMs with Sparse Cultural Values via Demographic-Aware Mixture of Adapters

As Large Language Models (LLMs) serve a global audience, alignment must transition from enforcing universal consensus to respecting cultural pluralism. We demonstrate that dense models, when forced to fit conflicting value distributions, suffer from \textbf{Mean Collapse}, converging to a generic average that fails to represent diverse groups. We attribute this to \textbf{Cultural Sparsity}, where gradient interference prevents dense parameters from spanning distinct cultural modes. To resolve this, we propose \textbf{\textsc{CuMA}} (\textbf{Cu}ltural \textbf{M}ixture of \textbf{A}dapters), a framework that frames alignment as a \textbf{conditional capacity separation} problem. By incorporating demographic-aware routing, \textsc{CuMA} internalizes a \textit{Latent Cultural Topology} to explicitly disentangle conflicting gradients into specialized expert subspaces. Extensive evaluations on WorldValuesBench, Community Alignment, and PRISM demonstrate that \textsc{CuMA} achieves state-of-the-art performance, significantly outperforming both dense baselines and semantic-only MoEs. Crucially, our analysis confirms that \textsc{CuMA} effectively mitigates mean collapse, preserving cultural diversity. Our code is available at https://github.com/Throll/CuMA.

preprint2026arXiv

Encoding Structural Constraints into Segment Anything Models via Probabilistic Graphical Models

While the Segment Anything Model (SAM) has achieved remarkable success in image segmentation, its direct application to medical imaging remains hindered by fundamental challenges, including ambiguous boundaries, insufficient modeling of anatomical relationships, and the absence of uncertainty quantification. To address these limitations, we introduce KG-SAM, a knowledge-guided framework that synergistically integrates anatomical priors with boundary refinement and uncertainty estimation. Specifically, KG-SAM incorporates (i) a medical knowledge graph to encode fine-grained anatomical relationships, (ii) an energy-based Conditional Random Field (CRF) to enforce anatomically consistent predictions, and (iii) an uncertainty-aware fusion module to enhance reliability in high-stakes clinical scenarios. Extensive experiments across multi-center medical datasets demonstrate the effectiveness of our approach: KG-SAM achieves an average Dice score of 82.69% on prostate segmentation and delivers substantial gains in abdominal segmentation, reaching 78.05% on MRI and 79.68% on CT. These results establish KG-SAM as a robust and generalizable framework for advancing medical image segmentation.

preprint2026arXiv

HorizonDrive: Self-Corrective Autoregressive World Model for Long-horizon Driving Simulation

Closed-loop driving simulation requires real-time interaction beyond short offline clips, pushing current driving world models toward autoregressive (AR) rollout. Existing AR distillation approaches typically rely on frame sinks or student-side degradation training. The former transfers poorly to driving due to fast ego-motion and rapid scene changes, while the latter remains bounded by the teacher's single-pass output length and thus provides only a limited supervision horizon. A natural question is: can the teacher itself be extended via AR rollout to provide unbounded-horizon supervision at bounded memory cost? The key difficulty is that a standard teacher drifts under its own predictions, contaminating the supervision it provides. Our key insight is to make the teacher rollout-capable, ensuring reliable supervision from its own AR rollouts. This is instantiated as HorizonDrive, an anti-drifting training-and-distillation framework for AR driving simulation. First, scheduled rollout recovery (SRR) trains the base model to reconstruct ground-truth future clips from prediction-corrupted histories, yielding a teacher that remains stable across long AR rollouts. Second, the rollout-capable teacher is extended via AR rollout, providing long-horizon distribution-matching supervision under bounded memory, while a short-window student aligns to it with teacher rollout DMD (TRD) for efficient real-time deployment. HorizonDrive natively supports minute-scale AR rollout under bounded memory; on nuScenes, HorizonDrive reduces FID by 52% and FVD by 37%, and lowers ARE and DTW by 21% and 9% relative to the strongest long-horizon streaming baselines, while remaining competitive with single-pass driving video generators.

preprint2026arXiv

Inverse Knowledge Search over Verifiable Reasoning: Synthesizing a Scientific Encyclopedia from a Long Chains-of-Thought Knowledge Base

Most scientific materials compress reasoning, presenting conclusions while omitting the derivational chains that justify them. This compression hinders verification by lacking explicit, step-wise justifications and inhibits cross-domain links by collapsing the very pathways that establish the logical and causal connections between concepts. We introduce a scalable framework that decompresses scientific reasoning, constructing a verifiable Long Chain-of-Thought (LCoT) knowledge base and projecting it into an emergent encyclopedia, SciencePedia. Our pipeline operationalizes an endpoint-driven, reductionist strategy: a Socratic agent, guided by a curriculum of around 200 courses, generates approximately 3 million first-principles questions. To ensure high fidelity, multiple independent solver models generate LCoTs, which are then rigorously filtered by prompt sanitization and cross-model answer consensus, retaining only those with verifiable endpoints. This verified corpus powers the Brainstorm Search Engine, which performs inverse knowledge search -- retrieving diverse, first-principles derivations that culminate in a target concept. This engine, in turn, feeds the Plato synthesizer, which narrates these verified chains into coherent articles. The initial SciencePedia comprises approximately 200,000 fine-grained entries spanning mathematics, physics, chemistry, biology, engineering, and computation. In evaluations across six disciplines, Plato-synthesized articles (conditioned on retrieved LCoTs) exhibit substantially higher knowledge-point density and significantly lower factual error rates than an equally-prompted baseline without retrieval (as judged by an external LLM). Built on this verifiable LCoT knowledge base, this reasoning-centric approach enables trustworthy, cross-domain scientific synthesis at scale and establishes the foundation for an ever-expanding encyclopedia.

preprint2026arXiv

Learning the Interaction Prior for Protein-Protein Interaction Prediction: A Model-Agnostic Approach

Protein-protein interactions (PPIs) are fundamental to cellular function and disease mechanisms. Current learning-based PPI predictors focus on learning powerful protein representations but neglect designing specialized classification heads. They mainly rely on generic aggregating methods like concatenation or dot products, which lack biological insight. Motivated by the biological "L3 rule", where multiple length-3 paths between a pair of proteins indicate their interaction likelihood, our study addresses this gap by designing a biologically informed PPI classifier. In this paper, we provide empirical evidence that popular PPI datasets strongly support the L3 rule. We propose an L3-path-regularized graph prompt learning method called L3-PPI, which can generate a prompt graph with virtual L3 paths based on protein representations and controls the number of paths. L3-PPI reformulates the classification of protein embedding pairs into a graph-level classification task over the generated prompt graph. This lightweight module seamlessly integrates with PPI predictors as a plug-and-play component, injecting the interaction prior of complementarity to enhance performance. Extensive experiments show that L3-PPI achieves superior performance enhancements over advanced competitors.

preprint2026arXiv

LEMAS: Large A 150K-Hour Large-scale Extensible Multilingual Audio Suite with Generative Speech Models

We present the LEMAS-Dataset, which, to our knowledge, is currently the largest open-source multilingual speech corpus with word-level timestamps. Covering over 150,000 hours across 10 major languages, LEMAS-Dataset is constructed via a efficient data processing pipeline that ensures high-quality data and annotations. To validate the effectiveness of LEMAS-Dataset across diverse generative paradigms, we train two benchmark models with distinct architectures and task specializations on this dataset. LEMAS-TTS, built upon a non-autoregressive flow-matching framework, leverages the dataset's massive scale and linguistic diversity to achieve robust zero-shot multilingual synthesis. Our proposed accent-adversarial training and CTC loss mitigate cross-lingual accent issues, enhancing synthesis stability. Complementarily, LEMAS-Edit employs an autoregressive decoder-only architecture that formulates speech editing as a masked token infilling task. By exploiting precise word-level alignments to construct training masks and adopting adaptive decoding strategies, it achieves seamless, smooth-boundary speech editing with natural transitions. Experimental results demonstrate that models trained on LEMAS-Dataset deliver high-quality synthesis and editing performance, confirming the dataset's quality. We envision that this richly timestamp-annotated, fine-grained multilingual corpus will drive future advances in prompt-based speech generation systems.

preprint2026arXiv

MANGO:Natural Multi-speaker 3D Talking Head Generation via 2D-Lifted Enhancement

Current audio-driven 3D head generation methods mainly focus on single-speaker scenarios, lacking natural, bidirectional listen-and-speak interaction. Achieving seamless conversational behavior, where speaking and listening states transition fluidly remains a key challenge. Existing 3D conversational avatar approaches rely on error-prone pseudo-3D labels that fail to capture fine-grained facial dynamics. To address these limitations, we introduce a novel two-stage framework MANGO, which leveraging pure image-level supervision by alternately training to mitigate the noise introduced by pseudo-3D labels, thereby achieving better alignment with real-world conversational behaviors. Specifically, in the first stage, a diffusion-based transformer with a dual-audio interaction module models natural 3D motion from multi-speaker audio. In the second stage, we use a fast 3D Gaussian Renderer to generate high-fidelity images and provide 2D-level photometric supervision for the 3D motions through alternate training. Additionally, we introduce MANGO-Dialog, a high-quality dataset with over 50 hours of aligned 2D-3D conversational data across 500+ identities. Extensive experiments demonstrate that our method achieves exceptional accuracy and realism in modeling two-person 3D dialogue motion, significantly advancing the fidelity and controllability of audio-driven talking heads.

preprint2026arXiv

Multi-Level Narrative Evaluation Outperforms Lexical Features for Mental Health

How people narrate their experiences offers a window into how the mind organizes them. Computational approaches to therapeutic writing have evolved from lexical counting to neural methods, yet remain fragmented: dictionary tools miss discourse structure, while embeddings conflate local coherence with global organization. No existing framework maps these techniques onto the hierarchical processes through which narratives are constructed. Here we introduce a three-level framework - micro-level lexical features, meso-level semantic embeddings, and macro-level LLM narrative evaluation - and show, across 830 Chinese therapeutic texts spanning depression, anxiety, and trauma, that macro-level evaluation substantially outperforms lexical and embedding features for mental health prediction. This challenges the field's emphasis on word-counting: formal structural features (Labov's story grammar, RST coherence, propositional composition) demonstrate that narrative organization per se carries predictive signal, while clinically-grounded narrative dimensions capture how psychological states are expressed through discourse. Semantic embeddings add minimal independent value but yield incremental gains in multi-level classification. By grounding computational levels in discourse processing theory, this framework identifies macro-structural organization as the primary locus of clinical signal and generates testable hypotheses for intervention design and longitudinal research.

preprint2026arXiv

Synergistic Foundation Models for Semi-Supervised Fetal Cardiac Ultrasound Analysis: SAM-Med2D Boundary Refinement and DINOv3 Semantic Enhancement

We present a semi-supervised framework for joint segmentation and classification of fetal cardiac ultrasound images. Built upon the EchoCare multi-task backbone, our method integrates SAM-Med2D for boundary refinement and leverages DINOv3 to enhance pseudo-label quality. We introduce view-specific hard masking along with a two-stage optimization strategy: an EMA phase to consolidate segmentation capabilities, followed by a Classification Fine-Tuning phase that freezes segmentation parameters and resets the classification head to recover classification performance without compromising segmentation gains. Evaluated on the FETUS 2026 leaderboard, our method achieves a Dice Similarity Coefficient at 79.99%, Normalized Surface Distance at 61.62%, and F1-score at 41.20%, validating the effectiveness of our approach for prenatal congenital heart disease screening. Source code is publicly available at: https://github.com/2826056177/zcst_fetus2026.

preprint2026arXiv

Towards A Generative Protein Evolution Machine with DPLM-Evo

Proteins are shaped by gradual evolution under biophysical and functional constraints. Protein language models learn rich evolutionary constraints from large-scale sequences, and discrete diffusion-based protein language models~(\eg, DPLMs) are promising for both understanding and generation. However, existing DPLMs typically rely on masking-based absorbing diffusion that contradicts a simple biological intuition: proteins evolve through accumulated edits, not by emerging from masks. Consequently, these frameworks lack explicit pretraining objectives for substitution and insertion/deletion (indel) operations, limiting both optimization-style post-editing and flexible guided generation. To address these limitations, we present DPLM-Evo, an evolutionary discrete diffusion framework that explicitly predicts substitution, insertion, and deletion operations during denoising. DPLM-Evo decouples an upsampled-length latent alignment space from the variable-length observed sequence space, which makes indel-aware generation tractable and enables adaptive scaffold growth throughout the process with negligible computational overhead. To better align substitutions with real evolution, we further introduce a contextualized evolutionary noising kernel that produces biologically informed, context-dependent mutation patterns. Across tasks, DPLM-Evo improves sequence understanding and achieves state-of-the-art mutation effect prediction performance on ProteinGym in the single-sequence setting. It also enables variable-length simulated evolution, and post-editing/optimization of existing proteins via explicit edit trajectories.