OpenRaiser/Intern-Atlas huggingface dataset:
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
Venue: arXiv cs.LG 2026
Year: 2026

We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by $\sim$20\%. Current deep learning approaches to structure-based drug design rely on expensive all-atom diffusion to generate 3D coordinates, creating inference bottlenecks that render large-scale compound screening computationally intractable. We challenge this paradigm with a critical hypothesis: full all-atom resolution is unnecessary for accurate small molecule pose and binding affinity prediction. TerraBind tests this hypothesis through a coarse pocket-level representation (protein C$_β$ atoms and ligand heavy atoms only) within a multimodal architecture combining COATI-3 molecular encodings and ESM-2 protein embeddings that learns rich structural representations, which are used in a diffusion-free optimization module for pose generation and a binding affinity likelihood prediction module. On structure prediction benchmarks (FoldBench, PoseBusters, Runs N' Poses), TerraBind matches diffusion-based baselines in ligand pose accuracy. Crucially, TerraBind outperforms Boltz-2 by $\sim$20\% in Pearson correlation for binding affinity prediction on both a public benchmark (CASP16) and a diverse proprietary dataset (18 biochemical/cell assays). We show that the affinity prediction module also provides well-calibrated affinity uncertainty estimates, addressing a critical gap in reliable compound prioritization for drug discovery. Furthermore, this module enables a continual learning framework and a hedged batch selection strategy that, in simulated drug discovery cycles, achieves 6$\times$ greater affinity improvement of selected molecules over greedy-based approaches.
Gillian Debugging: Swinging Through the (Compositional Symbolic Execution) Trees, Extended Version
Venue: arXiv cs.PL 2026
Year: 2026

In recent years, compositional symbolic execution (CSE) tools have been growing in prominence and are becoming more and more applicable to real-world codebases. Still to this day, however, debugging the output of these tools remains difficult, even for specialist users. To address this, we introduce a debugging interface for symbolic execution tools, integrated with Visual Studio Code and the Gillian multi-language CSE platform, with strong focus on visualisation, interactivity, and intuitive representation of symbolic execution trees. We take care in making this interface tool-agnostic, easing its transfer to other symbolic analysis tools in future. We empirically evaluate our work with a user study, the results of which show the debugger's usefulness in helping early researchers understand the principles of CSE and verify fundamental data structure algorithms in Gillian.
Riemannian MeanFlow
Venue: arXiv cs.LG 2026
Year: 2026

Diffusion and flow models have become the dominant paradigm for generative modeling on Riemannian manifolds, with successful applications in protein backbone generation and DNA sequence design. However, these methods require tens to hundreds of neural network evaluations at inference time, which can become a computational bottleneck in large-scale scientific sampling workflows. We introduce Riemannian MeanFlow~(RMF), a framework for learning flow maps directly on manifolds, enabling high-quality generations with as few as one forward pass. We derive three equivalent characterizations of the manifold average velocity (Eulerian, Lagrangian, and semigroup identities), and analyze parameterizations and stabilization techniques to improve training on high-dimensional manifolds. In promoter DNA design and protein backbone generation settings, RMF achieves comparable sample quality to prior methods while requiring up to 10$\times$ fewer function evaluations. Finally, we show that few-step flow maps enable efficient reward-guided design through reward look-ahead, where terminal states can be predicted from intermediate steps at minimal additional cost.
Disentangled Instrumental Variables for Causal Inference with Networked Observational Data
Venue: arXiv cs.AI 2026
Year: 2026

Instrumental variables (IVs) are crucial for addressing unobservable confounders, yet their stringent exogeneity assumptions pose significant challenges in networked data. Existing methods typically rely on modelling neighbour information when recovering IVs, thereby inevitably mixing shared environment-induced endogenous correlations and individual-specific exogenous variation, leading the resulting IVs to inherit dependence on unobserved confounders and to violate exogeneity. To overcome this challenge, we propose $\underline{Dis}$entangled $\underline{I}$nstrumental $\underline{V}$ariables (DisIV) framework, a novel method for causal inference based on networked observational data with latent confounders. DisIV exploits network homogeneity as an inductive bias and employs a structural disentanglement mechanism to extract individual-specific components that serve as latent IVs. The causal validity of the extracted IVs is constrained through explicit orthogonality and exclusion conditions. Extensive semi-synthetic experiments on real-world datasets demonstrate that DisIV consistently outperforms state-of-the-art baselines in causal effect estimation under network-induced confounding.
SRR-Judge: Step-Level Rating and Refinement for Enhancing Search-Integrated Reasoning in Search Agents
Venue: arXiv cs.CL 2026
Year: 2026

Recent deep search agents built on large reasoning models (LRMs) excel at complex question answering by iteratively planning, acting, and gathering evidence, a capability known as search-integrated reasoning. However, mainstream approaches often train this ability using only outcome-based supervision, neglecting the quality of intermediate thoughts and actions. We introduce SRR-Judge, a framework for reliable step-level assessment of reasoning and search actions. Integrated into a modified ReAct-style rate-and-refine workflow, SRR-Judge provides fine-grained guidance for search-integrated reasoning and enables efficient post-training annotation. Using SRR-annotated data, we apply an iterative rejection sampling fine-tuning procedure to enhance the deep search capability of the base agent. Empirically, SRR-Judge delivers more reliable step-level evaluations than much larger models such as DeepSeek-V3.1, with its ratings showing strong correlation with final answer correctness. Moreover, aligning the policy with SRR-Judge annotated trajectories leads to substantial performance gains, yielding over a 10 percent average absolute pass@1 improvement across challenging deep search benchmarks.
Do Multi-Agents Dream of Electric Screens? Achieving Perfect Accuracy on AndroidWorld Through Task Decomposition
Venue: arXiv cs.AI 2026
Year: 2026

We present Minitap, a multi-agent system that achieves 100% success on the AndroidWorld benchmark, the first to fully solve all 116 tasks and surpassing human performance (80%). We first analyze why single-agent architectures fail: context pollution from mixed reasoning traces, silent text input failures undetected by the agent, and repetitive action loops without escape. Minitap addresses each failure through targeted mechanisms: cognitive separation across six specialized agents, deterministic post-validation of text input against device state, and meta-cognitive reasoning that detects cycles and triggers strategy changes. Ablations show multi-agent decomposition contributes +21 points over single-agent baselines; verified execution adds +7 points; meta-cognition adds +9 points. We release Minitap as open-source software. https://github.com/minitap-ai/mobile-use
Approximating Matrix Functions with Deep Neural Networks and Transformers
Venue: arXiv cs.LG 2026
Year: 2026

Transformers have revolutionized natural language processing, but their use for numerical computation has received less attention. We study the approximation of matrix functions, which map scalar functions to matrices, using neural networks including transformers. We focus on functions mapping square matrices to square matrices of the same dimension. These types of matrix functions appear throughout scientific computing, e.g., the matrix exponential in continuous-time Markov chains and the matrix sign function in stability analysis of dynamical systems. In this paper, we make two contributions. First, we prove bounds on the width and depth of ReLU networks needed to approximate the matrix exponential to an arbitrary precision. Second, we show experimentally that a transformer encoder-decoder with suitable numerical encodings can approximate certain matrix functions at a relative error of 5% with high probability. Our study reveals that the encoding scheme strongly affects performance, with different schemes working better for different functions.
Out of the box age estimation through facial imagery: A Comprehensive Benchmark of Vision-Language Models vs. out-of-the-box Traditional Architectures
Venue: arXiv cs.CV 2026
Year: 2026

Facial age estimation plays a critical role in content moderation, age verification, and deepfake detection. However, no prior benchmark has systematically compared modern vision-language models (VLMs) with specialized age estimation architectures. We present the first large-scale cross-paradigm benchmark, evaluating 34 models - 22 specialized architectures with publicly available pretrained weights and 12 general-purpose VLMs - across eight standard datasets (UTKFace, IMDB-WIKI, MORPH, AFAD, CACD, FG-NET, APPA-REAL, and AgeDB), totaling 1,100 test images per model. Our key finding is striking: zero-shot VLMs significantly outperform most specialized models, achieving an average mean absolute error (MAE) of 5.65 years compared to 9.88 years for non-LLM models. The best-performing VLM (Gemini 3 Flash Preview, MAE 4.32) surpasses the strongest non-LLM model (MiVOLO, MAE 5.10) by 15%. MiVOLO - unique in combining face and body features using Vision Transformers - is the only specialized model that remains competitive with VLMs. We further analyze age verification at the 18-year threshold and find that most non-LLM models exhibit false adult rates between 39% and 100% for minors, whereas VLMs reduce this to 16%-29%. Additionally, coarse age binning (8-9 classes) consistently increases MAE beyond 13 years. Stratified analysis across 14 age groups reveals that all models struggle most at extreme ages (under 5 and over 65). Overall, these findings challenge the assumption that task-specific architectures are necessary for high-performance age estimation and suggest that future work should focus on distilling VLM capabilities into efficient specialized models.
Efficient Representations are Controllable Representations
Venue: arXiv cs.LG 2026
Year: 2026

What is the most brute-force way to install interpretable, controllable features into a model's activations? Controlling how LLMs internally represent concepts typically requires sophisticated methods to first identify, then intervene on the model's existing feature geometry. We bypass all of this. We finetune an LLM with a simple auxiliary loss, training 16 of its 3072 residual stream dimensions to be inert interpretability flags that simply indicate what concepts are required for generation. The model reorganizes around them anyway, learning to rely on these flags during actual generation tasks. As a result, these inert flags become genuine internal features: interpretable control switches that allow us to steer generation at inference time. Why does this work? When a feature is reliably supplied at a fixed location, gradient descent gradually eliminates redundant encodings elsewhere, and the model erodes its own alternative representations. A model's efficiency pressure is a lever - exploitable to induce interpretable, controllable representations.
SPD-Faith Bench: Diagnosing and Improving Faithfulness in Chain-of-Thought for Multimodal Large Language Models
Venue: arXiv cs.CV 2026
Year: 2026

Chain-of-Thought reasoning is widely used to improve the interpretability of multimodal large language models (MLLMs), yet the faithfulness of the generated reasoning traces remains unclear. Prior work has mainly focused on perceptual hallucinations, leaving reasoning level unfaithfulness underexplored. To isolate faithfulness from linguistic priors, we introduce SPD-Faith Bench, a diagnostic benchmark based on fine-grained image difference reasoning that enforces explicit visual comparison. Evaluations on state-of-the-art MLLMs reveal two systematic failure modes, perceptual blindness and perception-reasoning dissociation. We trace these failures to decaying visual attention and representation shifts in the residual stream. Guided by this analysis, we propose SAGE, a train-free visual evidence-calibrated framework that improves visual routing and aligns reasoning with perception. Our results highlight the importance of explicitly evaluating faithfulness beyond response correctness. Our benchmark and codes are available at https://github.com/Johanson-colab/SPD-Faith-Bench.
Spectral Graph Analysis for Predicting QoE Fairness Sensitivity in Wireless Communication Networks
Venue: arXiv cs.IT 2026
Year: 2026

The evaluation of Quality of Experience (QoE) fairness depends not only on its current state but, more critically, on its sensitivity to changes in Service Level Agreement (SLA) parameters. However, the academic community has long lacked a predictive method connecting underlying topology to high-level service fairness. To bridge this gap, this paper analyzes a QoE imbalance index ($I$) through the lens of spectral graph theory.Our core contribution is the proof of a novel exponential spectral upper bound. This bound reveals that the improvement of QoE fairness exhibits an exponential decay behavior only above a performance threshold determined jointly by network size and connectivity. Its core decay rate is dominated by the weaker of two factors: the SLA stringency ($a$) and the network's spectral gap ($cλ_2$). The upper bound unifies the service protocol and the topological bottleneck within a single performance bound formula for the first time.This theoretical relationship also reveals a clear bottleneck effect, where the system's fairness ceiling is determined by the weaker link between service parameters and network structure. This finding provides a bottleneck-driven principle for resource optimization in network design and enables goal-driven reverse engineering. Extensive numerical experiments on various random graph models and real-world network topologies robustly validate the correctness and universality of our analytical framework.
MemFly: On-the-Fly Memory Optimization via Information Bottleneck
Venue: arXiv cs.AI 2026
Year: 2026

Long-term memory enables large language model agents to tackle complex tasks through historical interactions. However, existing frameworks encounter a fundamental dilemma between compressing redundant information efficiently and maintaining precise retrieval for downstream tasks. To bridge this gap, we propose MemFly, a framework grounded in information bottleneck principles that facilitates on-the-fly memory evolution for LLMs. Our approach minimizes compression entropy while maximizing relevance entropy via a gradient-free optimizer, constructing a stratified memory structure for efficient storage. To fully leverage MemFly, we develop a hybrid retrieval mechanism that seamlessly integrates semantic, symbolic, and topological pathways, incorporating iterative refinement to handle complex multi-hop queries. Comprehensive experiments demonstrate that MemFly substantially outperforms state-of-the-art baselines in memory coherence, response fidelity, and accuracy.
GCN-MPPR: Enhancing the Propagation of Message Passing Neural Networks via Motif-Based Personalized PageRank
Venue: arXiv cs.AI 2026
Year: 2026

The algorithms based on message passing neural networks (MPNNs) on graphs have recently achieved great success for various graph applications. However, studies find that these methods always propagate the information to very limited neighborhoods with shallow depth, particularly due to over-smoothing. That means most of the existing MPNNs fail to be so `deep'. Although some previous work tended to handle this challenge via optimization- or structure-level remedies, the overall performance of GCNs still suffers from limited accuracy, poor stability, and unaffordable computational cost. Moreover, neglect of higher-order relationships during the propagation of MPNNs has further limited the performance of them. To overcome these challenges, a novel variant of PageRank named motif-based personalized PageRank (MPPR) is proposed to measure the influence of one node to another on the basis of considering higher-order motif relationships. Secondly, the MPPR is utilized to the message passing process of GCNs, thereby guiding the message passing process at a relatively `high' level. The experimental results show that the proposed method outperforms almost all of the baselines on accuracy, stability, and time consumption. Additionally, the proposed method can be considered as a component that can underpin almost all GCN tasks, with DGCRL being demonstrated in the experiment. The anonymous code repository is available at: https://anonymous.4open.science/r/GCN-MPPR-AFD6/.
AceGRPO: Adaptive Curriculum Enhanced Group Relative Policy Optimization for Autonomous Machine Learning Engineering
Venue: arXiv cs.LG 2026
Year: 2026

Autonomous Machine Learning Engineering (MLE) requires agents to perform sustained, iterative optimization over long horizons. While recent LLM-based agents show promise, current prompt-based agents for MLE suffer from behavioral stagnation due to frozen parameters. Although Reinforcement Learning (RL) offers a remedy, applying it to MLE is hindered by prohibitive execution latency and inefficient data selection. Recognizing these challenges, we propose AceGRPO with two core components: (1) Evolving Data Buffer that continuously repurposes execution traces into reusable training tasks, and (2) Adaptive Sampling guided by a Learnability Potential function, which dynamically prioritizes tasks at the agent's learning frontier to maximize learning efficiency. Leveraging AceGRPO, our trained Ace-30B model achieves a 100% valid submission rate on MLE-Bench-Lite, approaches the performance of proprietary frontier models, and outperforms larger open-source baselines (e.g., DeepSeek-V3.2), demonstrating robust capability for sustained iterative optimization. Code is available at https://github.com/yuzhu-cai/AceGRPO.
Feasibility-Guided Planning over Multi-Specialized Locomotion Policies
Venue: arXiv cs.RO 2026
Year: 2026

Planning over unstructured terrain presents a significant challenge in the field of legged robotics. Although recent works in reinforcement learning have yielded various locomotion strategies, planning over multiple experts remains a complex issue. Existing approaches encounter several constraints: traditional planners are unable to integrate skill-specific policies, whereas hierarchical learning frameworks often lose interpretability and require retraining whenever new policies are added. In this paper, we propose a feasibility-guided planning framework that successfully incorporates multiple terrain-specific policies. Each policy is paired with a Feasibility-Net, which learned to predict feasibility tensors based on the local elevation maps and task vectors. This integration allows classical planning algorithms to derive optimal paths. Through both simulated and real-world experiments, we demonstrate that our method efficiently generates reliable plans across diverse and challenging terrains, while consistently aligning with the capabilities of the underlying policies.
Attention-Based Deep Learning for Early Parkinson's Disease Detection with Tabular Biomedical Data
Venue: arXiv cs.LG 2026
Year: 2026

Early and accurate detection of Parkinson's disease (PD) remains a critical challenge in medical diagnostics due to the subtlety of early-stage symptoms and the complex, non-linear relationships inherent in biomedical data. Traditional machine learning (ML) models, though widely applied to PD detection, often rely on extensive feature engineering and struggle to capture complex feature interactions. This study investigates the effectiveness of attention-based deep learning models for early PD detection using tabular biomedical data. We present a comparative evaluation of four classification models: Multi-Layer Perceptron (MLP), Gradient Boosting, TabNet, and SAINT, using a benchmark dataset from the UCI Machine Learning Repository consisting of biomedical voice measurements from PD patients and healthy controls. Experimental results show that SAINT consistently outperformed all baseline models across multiple evaluation metrics, achieving a weighted precision of 0.98, weighted recall of 0.97, weighted F1-score of 0.97, a Matthews Correlation Coefficient (MCC) of 0.9990, and the highest Area Under the ROC Curve (AUC-ROC). TabNet and MLP demonstrated competitive performance, while Gradient Boosting yielded the lowest overall scores. The superior performance of SAINT is attributed to its dual attention mechanism, which effectively models feature interactions within and across samples. These findings demonstrate the diagnostic potential of attention-based deep learning architectures for early Parkinson's disease detection and highlight the importance of dynamic feature representation in clinical prediction tasks.
Privacy-Preserving Covert Communication Using Encrypted Wearable Gesture Recognition
Venue: arXiv cs.CR 2026
Year: 2026

Secure communication is essential in covert and safety-critical settings where verbal interactions may expose user intent or operational context. Wearable gesture-based communication enables low-effort, nonverbal interaction, but existing systems leak motion data, intermediate representations, or inference outputs to untrusted infrastructure, enabling intent inference, behavioral biometric leakage, and insider attacks. This work proposes a privacy-preserving gesture-based covert communication system that ensures, no raw sensor signals, learned features, or classification outputs are exposed to any third-party. The system employs a multi-party homomorphic learning pipeline for gesture recognition directly over encrypted motion data, preventing adversaries from inferring gesture semantics, replaying sensor traces, or accessing intermediate representations. To our knowledge, this work is the first to apply encrypted gesture recognition in a wearable-based covert communication setting. We design and evaluate haptic and visual feedback mechanisms for covert signal delivery and evaluate the system using 600 gesture samples from a commodity smartwatch, achieving over 94.44% classification accuracy and demonstrating the feasibility of the proposed system with practical deployability from high-performance systems to resource-constrained edge devices.