arXiv subjects

Liang Zhao

Publications and source records attributed to Liang Zhao.

At least 91 records · Page 5Linked to original sources

arXiv2026

Benchmarking Single-Pose Docking, Consensus Rescoring, and Supervised ML on the LIT-PCBA Library: A Critical Evaluation of DiffDock, AutoDock-GPU, GNINA, and DiffDock-NMDN

Virtual screening performance depends heavily on the chosen docking and scoring methods. Recent AI-based tools such as DiffDock and NMDN have reported strong benchmark results, but their practical utility on realistic, experimentally-derived datasets remains unclear. Here we perform a large-scale evaluation on the LIT-PCBA library (15 targets, 578,295 ligand-target pairs with experimentally confirmed actives and inactives). We compare AutoDock-GPU and DiffDock for pose generation, followed by rescoring with GNINA and NMDN. We further evaluate rank-based consensus strategies and supervised machine learning models trained on docking features. GNINA rescoring of AutoDock-GPU poses (AutoDock-GNINA) emerged as the strongest single method with a median EF1% of 2.14. DiffDock-based approaches underperformed relative to AutoDock-GNINA, particularly on challenging targets such as OPRK1. Carefully designed consensus ranking improved robustness but did not surpass the best single scorer. Supervised ML re-ranking delivered the largest gains, achieving a median EF1% of 4.49 (+110% over AutoDock-GNINA). Our results highlight that even the best classical+ML hybrid workflows provide only modest early enrichment on realistic benchmarks. We conclude that no single docking method dominates across targets and that rigorously validated, cost-effective combinations with supervised re-ranking currently offer the most practical value for virtual screening.

cs.LG↗

arXiv2026

LUMINA: A Grid Foundation Model for Benchmarking AC Optimal Power Flow Surrogate Learning

AC optimal power flow (ACOPF) is foundational yet computationally expensive in power grid operations, driving learning-based surrogates for large-scale grid analysis. These surrogates, however, often fail to generalize across network topologies, a critical gap for deployment on grids not seen during training and for routine operational what-if studies. We introduce LUMINA-Bench, a comprehensive benchmark suite for ACOPF surrogate learning covering multi-topology pretraining, transfer, and adaptation. The benchmark evaluates homogeneous and heterogeneous architectures under single- and multi-topology learning settings using unified metrics that capture both predictive accuracy and physics-informed constraint violations. We additionally compare constraint-aware training objectives, including MSE, augmented Lagrangian, and violation-based Lagrangian losses, to characterize accuracy-robustness trade-offs across settings. Data processing, training, and evaluation frameworks are open-sourced as the LUMINA suite to support reproducibility and accelerate future research on feasibility-aware OPF surrogates.

cs.LG↗

arXiv2026

Towards Systematic Generalization for Power Grid Optimization Problems

AC Optimal Power Flow (ACOPF) and Security-Constrained Unit Commitment (SCUC) are fundamental optimization problems in power system operations. ACOPF serves as the physical backbone of grid simulation and real-time operation, enforcing nonlinear power flow feasibility and network limits, while SCUC represents a core market-level decision process that schedules generation under operational and security constraints. Although these problems share the same underlying transmission network and physical laws, they differ in decision variables and temporal coupling, and prior learning-based approaches address them in isolation, resulting in disjoint models and representations.We propose a learning framework that jointly models ACOPF and SCUC through a shared graph-based backbone that captures grid topology and physical interactions, coupled with task-specific decoders for static and temporal decision-making. Training includes solver supervision with physics-informed objectives to enforce AC feasibility and inter-temporal operational constraints. To evaluate generalization, we assess cross-case transfer on unseen grid topologies for ACOPF and SCUC without retraining, and systematic generalization on the UC-ACOPF problem using unsupervised, physics-based objectives and a power-dispatch consensus mechanism. Experiments across multiple grid scales demonstrate improved performance and transferability relative to existing learning-based baselines, indicating that the model can support learning across heterogeneous power system optimization problems.

cs.LG↗

arXiv2026

Training-Free Tunnel Defect Inspection and Engineering Interpretation via Visual Recalibration and Entity Reconstruction

Tunnel inspection requires outputs that can support defect localization, measurement, severity grading, and engineering documentation. Existing training-free foundation-model pipelines usually stop at coarse open-vocabulary proposals, which are difficult to use directly in interference-heavy tunnel scenes. We propose a training-free framework TunnelMIND. Specifically, language-guided defect proposals are not treated as final outputs; instead, their spatial support is recalibrated at inference time through dense visual consistency, so that coarse semantic anchors can be transformed into more reliable prompts under tunnel-specific hard negatives. The resulting masks are further reconstructed into structured defect entities with category, location, geometry, severity, and context attributes, which are then mapped to retrieval-grounded explanation and engineering-readable report generation under expert knowledge constraints. On visible, GPR, and road defect tasks, TunnelMIND achieves F1 scores of 0.68, 0.78, and 0.72, respectively. Overall, TunnelMIND shows that training-free tunnel inspection can move beyond coarse localization toward structured defect evidence for engineering assessment.

cs.CV↗

arXiv2026

DeepSeek-V4: Towards Highly Efficient Million-Token Context Intelligence

We present a preview version of DeepSeek-V4 series, including two strong Mixture-of-Experts (MoE) language models -- DeepSeek-V4-Pro with 1.6T parameters (49B activated) and DeepSeek-V4-Flash with 284B parameters (13B activated) -- both supporting a context length of one million tokens. DeepSeek-V4 series incorporate several key upgrades in architecture and optimization: (1) a hybrid attention architecture that combines Compressed Sparse Attention (CSA) and Heavily Compressed Attention (HCA) to improve long-context efficiency; (2) Manifold-Constrained Hyper-Connections (mHC) that enhance conventional residual connections; (3) and the Muon optimizer for faster convergence and greater training stability. We pre-train both models on more than 32T diverse and high-quality tokens, followed by a comprehensive post-training pipeline that unlocks and further enhances their capabilities. DeepSeek-V4-Pro-Max, the maximum reasoning effort mode of DeepSeek-V4-Pro, redefines the state-of-the-art for open models, outperforming its predecessors in core tasks. Meanwhile, DeepSeek-V4 series are highly efficient in long-context scenarios. In the one-million-token context setting, DeepSeek-V4-Pro requires only 27% of single-token inference FLOPs and 10% of KV cache compared with DeepSeek-V3.2. This enables us to routinely support one-million-token contexts, thereby making long-horizon tasks and further test-time scaling more feasible. The model checkpoints are available at https://huggingface.co/collections/deepseek-ai/deepseek-v4.

cs.CL↗

arXiv2026

SpatialEvo: Self-Evolving Spatial Intelligence via Deterministic Geometric Environments

Spatial reasoning over three-dimensional scenes is a core capability for embodied intelligence, yet continuous model improvement remains bottlenecked by the cost of geometric annotation. The self-evolving paradigm offers a promising path, but its reliance on model consensus to construct pseudo-labels causes training to reinforce rather than correct the model's own geometric errors. We identify a property unique to 3D spatial reasoning that circumvents this limitation: ground truth is a deterministic consequence of the underlying geometry, computable exactly from point clouds and camera poses without any model involvement. Building on this insight, we present SpatialEvo, a self-evolving framework for 3D spatial reasoning, centered on the Deterministic Geometric Environment (DGE). The DGE formalizes 16 spatial reasoning task categories under explicit geometric validation rules and converts unannotated 3D scenes into zero-noise interactive oracles, replacing model consensus with objective physical feedback. A single shared-parameter policy co-evolves across questioner and solver roles under DGE constraints: the questioner generates physically valid spatial questions grounded in scene observations, while the solver derives precise answers against DGE-verified ground truth. A task-adaptive scheduler endogenously concentrates training on the model's weakest categories, producing a dynamic curriculum without manual design. Experiments across nine benchmarks demonstrate that SpatialEvo achieves the highest average score at both 3B and 7B scales, with consistent gains on spatial reasoning benchmarks and no degradation on general visual understanding.

cs.CV↗

arXiv2026

Toward World Models for Epidemiology

World models have emerged as a unifying paradigm for learning latent dynamics, simulating counterfactual futures, and supporting planning under uncertainty. In this paper, we argue that computational epidemiology is a natural and underdeveloped setting for world models. This is because epidemic decision-making requires reasoning about latent disease burden, imperfect and policy-dependent surveillance signals, and intervention effects are mediated by adaptive human behavior. We introduce a conceptual framework for epidemiological world models, formulating epidemics as controlled, partially observed dynamical systems in which (i) the true epidemic state is latent, (ii) observations are noisy and endogenous to policy, and (iii) interventions act as sequential actions whose effects propagate through behavioral and social feedback. We present three case studies that illustrate why explicit world modeling is necessary for policy-relevant reasoning: strategic misreporting in behavioral surveillance, systematic delays in time-lagged signals such as hospitalizations and deaths, and counterfactual intervention analysis where identical histories diverge under alternative action sequences.

cs.LG↗

arXiv2026

Nested Radially Monotone Polar Occupancy Estimation: Clinically-Grounded Optic Disc and Cup Segmentation for Glaucoma Screening

Valid segmentation of the optic disc (OD) and optic cup (OC) from fundus photographs is essential for glaucoma screening. Unfortunately, existing deep learning methods do not guarantee clinical validness including star-convexity and nested structure of OD and OC, resulting corruption in diagnostic metric, especially under cross-dataset domain shift. To adress this issue, this paper proposed NPS-Net (Nested Polar Shape Network), the first framework that formulates the OD/OC segmentation as nested radially monotone polar occupancy estimation.This output representation can guarantee the aforementioned clinical validness and achieve high accuracy. Evaluated across seven public datasets, NPS-Net shows strong zero-shot generalization. On RIM-ONE, it maintains 100% anatomical validity and improves Cup Dice by 12.8% absolute over the best baseline, reducing vCDR MAE by over 56%. On PAPILA, it achieves Disc Dice of 0.9438 and Disc HD95 of 2.78 px, an 83% reduction over the best competing method.

cs.CV↗

arXiv2026

An Efficient Entropy Flow on Weighted Graphs: Theory and Applications

We propose a novel entropy flow on weighted graphs, which provides a principled framework that characterizes the evolution of probability distributions over graph structures while sharing geometric intuition with discrete Ricci flow. We provide its rigorous formulation, establish its fundamental theoretical properties, and prove the long-time existence and convergence of its solutions. To demonstrate its applicability, we employ entropy flow for community detection in real-world networks. Empirically, it achieves detection accuracy fully comparable to that of discrete Ricci flow. Crucially, by avoiding computations of optimal transport distances and shortest paths, our approach overcomes the fundamental computational bottleneck of Ollivier and Lin-Lu-Yau Ricci flows. As a result, entropy flow requires only $1.61\%$-$3.20\%$ of the computation time of Ricci flow. These results indicate that entropy flow provides a theoretically rigorous and computationally efficient framework for large-scale graph analysis.

math.CA↗

arXiv2026

LUMINA: Foundation Models for Topology Transferable ACOPF

Foundation models in general promise to accelerate scientific computation by learning reusable representations across problem instances, yet constrained scientific systems, where predictions must satisfy physical laws and safety limits, pose unique challenges that stress conventional training paradigms. We derive design principles for constrained scientific foundation models through systematic investigation of AC optimal power flow (ACOPF), a representative optimization problem in power grid operations where power balance equations and operational constraints are non-negotiable. Through controlled experiments spanning architectures, training objectives, and system diversity, we extract three empirically grounded principles governing scientific foundation model design. These principles characterize three design trade-offs: learning physics-invariant representations while respecting system-specific constraints, optimizing accuracy while ensuring constraint satisfaction, and ensuring reliability in high-impact operating regimes. We present the LUMINA framework, including data processing and training pipelines to support reproducible research on physics-informed, feasibility-aware foundation models across scientific applications.

cs.LG↗

arXiv2026

Core detection via Ricci curvature flows on weighted graphs

Graph Ricci curvature is crucial as it geometrically quantifies network structure. It pinpoints bottlenecks via negative curvature, identifies cohesive communities with positive curvature, and highlights robust hubs. This guides network analysis, resilience assessment, flow optimization, and effective algorithm design. In this paper, we derived upper and lower bounds for the weights along several kinds of discrete Ricci curvature flows. As an application, we utilized discrete Ricci curvature flows to detect the core subgraph of a finite undirected graph. The novelty of this work has two aspects. Firstly, along the Ricci curvature flow, the bounds for weights determine the minimum number of iterations required to ensure weights remain between two prescribed positive constants. In particular, for any fixed graph, we conclude weights can not overflow and can not be treated as zero, as long as the iteration does not exceed a certain number of times; Secondly, it demonstrates that our Ricci curvature flow method for identifying core subgraphs outperforms prior approaches, such as page rank, degree centrality, betweenness centrality and closeness centrality. The codes for our algorithms are available at https://github.com/12tangze12/core-detection-via-Ricci-flow.

math.AP↗

arXiv2026

EmoLLM: Appraisal-Grounded Cognitive-Emotional Co-Reasoning in Large Language Models

Large language models (LLMs) demonstrate strong cognitive intelligence (IQ), yet many real-world interactions also require emotional intelligence (EQ) to produce responses that are both factually reliable and emotionally appropriate. In settings such as emotional support, technical assistance, and consultation, effective dialogue depends on how situations are appraised with respect to the user's needs, goals, and coping capacity. Inspired by appraisal theory, we propose EmoLLM, an appraisal-grounded framework for IQ/EQ co-reasoning in dialogue. EmoLLM uses an explicit Appraisal Reasoning Graph (ARG) to structure intermediate reasoning over contextual facts, inferred user needs, appraisal dimensions, emotional states, and response strategies before generating a reply. We train EmoLLM in a multi-turn role-play environment with reinforcement learning, where reverse-perspective reasoning provides reward signals based on predicted user-side consequences of responses. Across diverse dialogue settings, EmoLLM improves emotional state outcomes and response quality over strong baselines while preserving strong factual reliability.

cs.CL↗

arXiv2026

ARL-Tangram: Unleash the Resource Efficiency in Agentic Reinforcement Learning

Agentic reinforcement learning (RL) has emerged as a transformative workload in cloud clusters, enabling large language models (LLMs) to solve complex problems through interactions with real world. However, unlike traditional RL, agentic RL demands substantial external cloud resources, e.g., CPUs for code execution and GPUs for reward models, that exist outside the primary training cluster. Existing agentic RL framework typically rely on static over-provisioning, i.e., resources are often tied to long-lived trajectories or isolated by tasks, which leads to severe resource inefficiency. We propose the action-level orchestration, and incorporate it into ARL-Tangram, a unified resource management system that enables fine-grained external resource sharing and elasticity. ARL-Tangram utilizes a unified action-level formulation and an elastic scheduling algorithm to minimize action completion time (ACT) while satisfying heterogeneous resource constraints. Further, heterogeneous resource managers are tailored to efficiently support the action-level execution on resources with heterogeneous characteristics and topologies. Evaluation on real-world agentic RL tasks demonstrates that ARL-Tangram improves average ACT by up to 4.3$\times$, speeds up the step duration of RL training by up to 1.5$\times$, and saves the external resources by up to 71.2$\%$. This system has been deployed to support the training of the MiMo series models.

cs.DC↗

arXiv2026

Step 3.5 Flash: Open Frontier-Level Intelligence with 11B Active Parameters

We introduce Step 3.5 Flash, a sparse Mixture-of-Experts (MoE) model that bridges frontier-level agentic intelligence and computational efficiency. We focus on what matters most when building agents: sharp reasoning and fast, reliable execution. Step 3.5 Flash pairs a 196B-parameter foundation with 11B active parameters for efficient inference. It is optimized with interleaved 3:1 sliding-window/full attention and Multi-Token Prediction (MTP-3) to reduce the latency and cost of multi-round agentic interactions. To reach frontier-level intelligence, we design a scalable reinforcement learning framework that combines verifiable signals with preference feedback, while remaining stable under large-scale off-policy training, enabling consistent self-improvement across mathematics, code, and tool use. Step 3.5 Flash demonstrates strong performance across agent, coding, and math tasks, achieving 85.4% on IMO-AnswerBench, 86.4% on LiveCodeBench-v6 (2024.08-2025.05), 88.2% on tau2-Bench, 69.0% on BrowseComp (with context management), and 51.0% on Terminal-Bench 2.0, comparable to frontier models such as GPT-5.2 xHigh and Gemini 3.0 Pro. By redefining the efficiency frontier, Step 3.5 Flash provides a high-density foundation for deploying sophisticated agents in real-world industrial environments.

cs.CL↗

arXiv2026

Retrieval-Augmented Foundation Models for Matched Molecular Pair Transformations to Recapitulate Medicinal Chemistry Intuition

Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn MMP-style edits from restricted settings and small models. We propose a variable-to-variable formulation of analog generation and train a foundation model on large-scale MMP transformations (MMPTs) to generate diverse variables conditioned on an input variable. To enable practical control, we develop prompting mechanisms that let the users specify preferred transformation patterns during generation. We further introduce MMPT-RAG, a retrieval-augmented framework that uses external reference analogs as contextual guidance to steer generation and generalize from project-specific series. Experiments on general chemical corpora and patent-specific datasets demonstrate improved diversity, novelty, and controllability, and show that our method recovers realistic analog structures in practical discovery scenarios.

cs.LG↗

arXiv2026

PERSONA: Dynamic and Compositional Inference-Time Personality Control via Activation Vector Algebra

Current methods for personality control in Large Language Models rely on static prompting or expensive fine-tuning, failing to capture the dynamic and compositional nature of human traits. We introduce PERSONA, a training-free framework that achieves fine-tuning level performance through direct manipulation of personality vectors in activation space. Our key insight is that personality traits appear as extractable, approximately orthogonal directions in the model's representation space that support algebraic operations. The framework operates through three stages: Persona-Base extracts orthogonal trait vectors via contrastive activation analysis; Persona-Algebra enables precise control through vector arithmetic (scalar multiplication for intensity, addition for composition, subtraction for suppression); and Persona-Flow achieves context-aware adaptation by dynamically composing these vectors during inference. On PersonalityBench, our approach achieves a mean score of 9.60, nearly matching the supervised fine-tuning upper bound of 9.61 without any gradient updates. On our proposed Persona-Evolve benchmark for dynamic personality adaptation, we achieve up to 91% win rates across diverse model families. These results provide evidence that aspects of LLM personality are mathematically tractable, opening new directions for interpretable and efficient behavioral control.

cs.AI↗

arXiv2026

Learning User Interests via Reasoning and Distillation for Cross-Domain News Recommendation

News recommendation plays a critical role in online news platforms by helping users discover relevant content. Cross-domain news recommendation further requires inferring user's underlying information needs from heterogeneous signals that often extend beyond direct news consumption. A key challenge lies in moving beyond surface-level behaviors to capture deeper, reusable user interests while maintaining scalability in large-scale production systems. In this paper, we present a reinforcement learning framework that trains large language models to generate high-quality lists of interest-driven news search queries from cross-domain user signals. We formulate query-list generation as a policy optimization problem and employ GRPO with multiple reward signals. We systematically study two compute dimensions: inference-time sampling and model capacity, and empirically observe consistent improvements with increased compute that exhibit scaling-like behavior. Finally, we perform on-policy distillation to transfer the learned policy from a large, compute-intensive teacher to a compact student model suitable for scalable deployment. Extensive offline experiments, ablation studies and large-scale online A/B tests in a production news recommendation system demonstrate consistent gains in both interest modeling quality and downstream recommendation performance.

cs.CL↗

arXiv2026

Bicontinuity in active phase separation

We study phase separation between coexisting active and passive fluids in three-dimensions, using numerical simulation and experiments. Chaotic flows of the active phase drive giant interfacial deformations, causing the co-existing phases to interpenetrate and generate a continuously reconfiguring bicontinuous morphology which persists over the lifetime of the active fluid. Active bicontinuous structures are dominated by sheet-like interfaces, in marked difference from passive liquid-liquid phase separation which is controlled by saddle-like surfaces. Activity and surface tension control the length scale of the bicontinuous structure. These results demonstrate how active stresses suppress the coarsening of conventional phase separation, generating steady-state reconfigurable morphologies not accessible with conventional surface-modifying agents or through quenching of transient phase separated structures.

cond-mat.soft↗