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01.
arXiv (CS.AI) 2026-06-16

Looking Is Not Picking: An Attention-Segment Account of Tool-Selection Failures in LLM Agents

作者:

arXiv:2606.16364v1 Announce Type: new Abstract: LLM agents mis-call tools, and the natural guess is that the model failed to see the right tool in a crowded harness. We show the opposite through a lens concurrent work sets aside – the model's attention to labeled tool-definition segments. On real BFCL failures, by per-candidate attention argmax the model attends most to the correct tool 80% of the time (vs. 21% chance), and the gold is the under-attended segment on only 10%: it looks at the right tool and still picks wrong. This directly refutes the intuitive "crowded-harness / lost-in-the-middle" explanation: the failure is at the decision readout, not the harness, and we pin it there three ways. (1) Input vs. readout: repairing the prompt (reordering or duplicating the gold tool) recovers

02.
arXiv (CS.CV) 2026-06-17

Two-Stage Fine-Tuning of ResNet50 for High-Sensitivity Melanoma Detection on Dermoscopic Images

作者:

Melanoma is the most dangerous form of skin cancer with five-year survival rates exceeding 99% when detected early but falling sharply once the disease spreads. This paper proposes and evaluates a two-stage fine-tuning approach for ResNet50 applied to binary melanoma classification on dermoscopic images. The core challenges addressed are class imbalance and suboptimal transfer learning from single-stage fine-tuning. After stratified train/validation/test splitting, random oversampling was applied exclusively to the training set to achieve a 1:1 class balance. Stage 1 trained only the classification head with the ResNet50 base frozen, while Stage 2 fine-tuned all layers jointly at a low learning rate of 1e-5 to prevent catastrophic forgetting of learned visual features. On an independent test set of 3,826 images, the model achieved an AUC-ROC of 0.9559, accuracy of 88.34%, sensitivity of 87.56%, specificity of 89.13%, and F1-score of 88.29%. An ablation study confirms the two-stage protocol significantly outperforms single-stage fine-tuning, with sensitivity gains of over 4%. Grad-CAM visualizations demonstrate correct lesion localization. A fully deployable Streamlit detection application is provided alongside all training code.

03.
arXiv (CS.CV) 2026-06-12

What's Old is New Again: Classical Dimensionality Reduction for Efficient Saliency-Guided Biometric Attack Detection

Saliency-guided training is a paradigm in visual recognition that encourages models to focus on the most relevant image regions during learning. While its application in biometric presentation attack detection (PAD) has shown strong benefits in robustness and generalization, adoption is often limited by the high cost, domain specificity, and limited scalability of existing saliency acquisition methods, such as human annotations over a limited dataset. We present a novel, cost-efficient, and highly-scalable approach to saliency acquisition using maps inspired by classical dimensionality reduction techniques: PCA and LDA. Our proposed methods generate saliency maps directly from raw training data, requiring no human annotation nor domain knowledge. We contextualize the effectiveness of these saliency sources in three saliency-explored domains (iris PAD, synthetic face detection, fingerprint PAD) and demonstrate its scalability in two saliency-novel domains (fingerprint vein PAD and ID card PAD). Across all domains tested, models trained using dimensionality reduction-sourced saliency maps exceed baseline and sometimes SOTA saliency methods without any resource investment or domain-specific tooling. Our findings overcome an important yet unaddressed barrier to saliency-guided training for biometric attack detection and beyond.

04.
arXiv (CS.LG) 2026-06-19

EFIQA: Explainable Fundus Image Quality Assessment via Anatomical Priors

arXiv:2606.20108v1 Announce Type: cross Abstract: Image quality control is vital for a wide range of downstream applications. Deep learning-based image quality assessment methods typically train classifiers on dataset-specific quality labels, inheriting two limitations: (1) generalization is tied to the labeling criteria of the training set and (2) these methods cannot provide spatial feedback on where the quality is degraded, lacking explainability. In this work, we propose EFIQA, a framework that requires no quality-related supervision and produces spatial quality maps by design. Rather than learning ``what is degradation" from human-annotated labels, EFIQA learns ``what should be there" by leveraging anatomical priors. For fundus photography, we instantiate this as a two-stage approach, by first training an unsupervised anomaly detector via masked anatomical inpainting to identify regions of missing vasculature, and then distilling this prior knowledge into a shallow adapter mapping features of a frozen foundation model to precise quality maps. External-dataset evaluation demonstrates that this label-free approach with minimal adaptation achieves better performance and explainability compared with supervised methods across benchmarks with different quality criteria, highlighting its potential for real-world applications.

05.
arXiv (CS.AI) 2026-06-18

Robust Regularized Policy Iteration under Transition Uncertainty

arXiv:2603.09344v3 Announce Type: replace Abstract: Offline reinforcement learning (RL) enables data-efficient and safe policy learning without online exploration, but its performance often degrades under distribution shift. The learned policy may visit out-of-distribution state-action pairs where value estimates and learned dynamics are unreliable. To address policy-induced extrapolation and transition uncertainty in a unified framework, we formulate offline RL as robust policy optimization, treating the transition kernel as a decision variable within an uncertainty set and optimizing the policy against the worst-case dynamics. We propose Robust Regularized Policy Iteration (RRPI), which replaces the intractable max-min bilevel objective with a tractable KL-regularized surrogate and derives an efficient policy iteration procedure based on a robust regularized Bellman operator. We provide theoretical guarantees by showing that the proposed operator is a $\gamma$-contraction and that iteratively updating the surrogate yields monotonic improvement of the original robust objective with convergence. Experiments on D4RL benchmarks demonstrate that RRPI achieves strong average performance, outperforming recent baselines including percentile-based methods on the majority of environments while remaining competitive on the rest. Moreover, RRPI exhibits robust performance by aligning lower $Q$-values with high epistemic uncertainty, which prevents the policy from executing unreliable out-of-distribution actions.

06.
bioRxiv (Bioinfo) 2026-06-18

Robust Conditional Diffusion with Noisy Templates for Antibody Sequence-Structure Design

Antibodies specifically recognize antigens and play a central role in therapeutic discovery. Designing antibodies for a given antigen remains challenging because antigen-antibody complex data are limited, whereas the sequence and conformational spaces of complementarity-determining regions (CDRs) are large. Retrieved CDR templates from databases or candidate libraries can narrow the design space and improve controllability, but retrieval for novel antigens is often sparse and imperfect; treating retrieved templates as hard conditions can bias the denoising process and cause negative transfer. To address this problem, we propose Robust Conditional Diffusion with Noisy Templates for antibody sequence-structure design (NT-ABDiff), a joint diffusion framework that treats candidate CDR-only templates as optional and potentially unreliable conditions. NT-ABDiff uses reliability-aware template modulation to estimate the context-conditioned usefulness of each candidate and to adaptively reweight and fuse multiple templates during conditioning. We further train the model with mixed-quality and corrupted templates as conditional perturbation regularization, encouraging the denoiser to exploit informative templates while remaining stable when templates are uninformative. Experiments under controlled template shifts and a train-set retrieval evaluation show that NT-ABDiff improves CDR-H3 sequence recovery and structural accuracy over strong baselines, while retaining robustness to missing, mismatched, and corrupted templates. Under a stringent random-template CDR-H3 evaluation, NT-ABDiff improves amino-acid recovery (AAR) from 30.03% to 39.47% and reduces RMSD from 3.160 to 2.915A; with train-set retrieval candidates, it achieves 39.50% AAR and 2.76 {ring} A RMSD. Code, processed splits, {ring} configuration files, and evaluation scripts are available at https://github.com/ShiDeng7rz/NT-ABDiff.

07.
arXiv (CS.CV) 2026-06-18

CAOA – Completion-Assisted Object-CAD Alignment

Accurately aligning CAD models to their corresponding objects in indoor RGB-D scans is a central challenge in 3D semantic reconstruction. The task requires estimating a 9-Degree-of-Freedom (DoF) pose-position, rotation, and scale along three axes-but is hindered by noisy and incomplete scans, as well as segmentation errors that cause geometric distortions. We present Completion-Assisted Object-CAD Alignment (CAOA), a method that integrates a semantically and contextually aware point cloud completion module with a symmetry-aware relative pose estimation algorithm, enabling precise alignment of CAD models to scanned objects. Existing completion methods are typically trained and evaluated on synthetic datasets, which often fail to generalize to real-world scans. To bridge this gap, we introduce a synthetic data generation strategy tailored to indoor scenes, significantly reducing the synthetic-to-real domain gap-validated through quantitative comparisons with widely used completion datasets. In addition, we release S2C-Completion, an expert-annotated dataset of over 8,500 object-CAD pairs from Scan2CAD, created for real-world indoor single-object completion and intended as a new benchmark for this task. For object-CAD alignment, we incorporate symmetry information via a symmetry-aware loss, improving robustness to symmetric ambiguities. On the Scan2CAD benchmark, CAOA achieves a 17% accuracy improvement over state-of-the-art methods.

08.
arXiv (quant-ph) 2026-06-16

Diagonal-Budgeted Trotterization for Efficient Quantum Hamiltonian Simulation

arXiv:2606.16959v1 Announce Type: new Abstract: Efficient classical simulation of quantum Hamiltonian dynamics is often bottlenecked by exponential state growth and the overhead of generic sparse linear algebra. We introduce diagonal-budgeted Trotterization, a structure-aware strategy that decomposes Hamiltonians into factors preserving diagonal sparsity while tightly controlling fidelity loss. Our implementation, HamSim, utilizes a compact diagonal-sparse data layout and specialized C++/CUDA kernels to bypass the overheads of generic formats like CSR. By leveraging SIMD vectorization, multithreading, and GPU acceleration, HamSim achieves high performance across heterogeneous architectures. Benchmarks on the HamLib suite show that HamSim significantly outperforms Qiskit-Aer. On CPUs, HamSim attains speedups of $182$–$1,269\times$ on optimization instances (TSP, MaxCut) and $4.8$–$841\times$ on physical models (TFIM, Heisenberg). On GPUs, it achieves up to $178\times$ speedup for $12$–$16$ qubit problems. Unlike traditional Trotterization, HamSim maintains near-perfect fidelity without requiring exponential steps. This demonstrates that diagonal-aware numerical kernels provide a scalable foundation for high-fidelity classical Hamiltonian simulation.

09.
arXiv (CS.CL) 2026-06-16

CAF-Gen: A Multi-Agent System for Enriching Argumentation Structures

Formalizing complex reasoning from natural text is one of the central challenges in computational linguistics. It requires systems to understand not just keywords but also the context and complex reasoning embedded in a text. Current Argument Mining (AM) techniques identify basic claims and premises, yet they often struggle to capture the richer structural information required by advanced schemas such as the Carneades Argumentation Framework (CAF), which incorporates features such as premise types, proof standards, and argument schemes. We address this limitation by introducing CAF-Gen, an automated multi-agent framework designed to enrich shallow argument structures into CAF-compliant argument models. By employing an iterative Creator-Reviewer pipeline, a creator agent's output is validated by a critical agent to ensure structural integrity. This multi-agent collaboration is crucial for mitigating the structural instability typical of single-pass generative models. Our experiments demonstrate that the iterative feedback loop improves the quality of the resulting data and achieves strong alignment with the original annotations, while producing structurally richer models. Our findings show that the multi-agent system can overcome the limitations of single-pass generation, providing a robust methodology for the automated modeling of formal argumentation.

10.
arXiv (CS.AI) 2026-06-16

NeuroSymbolic AI for Legal AI-TRISM: Trustworthy, Reliable, Interpretable, Safe Models

arXiv:2606.15646v1 Announce Type: new Abstract: Large Language Models (LLMs) have transformed natural language processing, but their lack of interpretable reasoning and tendency to hallucinate pose significant challenges for legal applications. While LLMs show promise for legal text analysis and generation, they struggle with accurate citation attribution and precedent verification. For example, in legal contexts, a single incorrect precedent can jeopardize a case. Current approaches to improve LLM reliability in legal domains suffer from two key limitations: inadequate integration of structured legal knowledge during training or fine-tuning, and insufficient verification mechanisms for generated legal content. To address these challenges, we propose the TRISM (Trustworthy, Reliable, Interpretable, Safe Models) framework, which integrates NeuroSymbolic AI principles with LLMs to leverage both neural learning capabilities and symbolic reasoning over structured legal knowledge. The TRISM approach addresses the above limitations while maintaining interpretable decision pathways. Our framework formalizes the extraction of symbolic knowledge from legal textual documents and incorporates Retrieval-Augmented Generation (RAG) as a core component for grounding LLM outputs in verified legal sources. In this position paper, we make the following contributions: (1) An analysis of the limitations of AI in law; (2) Introduce RASOR RAG which creates foundations for neurosymbolic RAG by generating explicit interpretable rationales that could be formalized into symbolic representations; (3) A formalized methodology for creating symbolic legal knowledge bases that support both interpretable reasoning and output verification in LLMs; and (4) The TRISM framework for integrating symbolic legal knowledge with LLMs.

11.
arXiv (CS.CV) 2026-06-18

LARE: Low-Attention Region Encoding for Text-Image Retrieval

Image retrieval in crowded scenes is particularly challenging due to the salience bias of conventional visual encoders, which tend to focus on dominant objects while neglecting low-attention regions that are often crucial for fine-grained retrieval. We propose LARE (Low-Attention Region Encoding), a framework that explicitly models these overlooked regions. LARE adopts a dual-encoding strategy that encodes low-attention regions of an image and the full image in parallel, leading to more diverse and informative image embeddings. To evaluate image retrieval performance in challenging crowded scenes, we introduce Dense-Set, a challenging subset derived from COCO and Flickr30K. In this subset, images are re-captioned to provide richer descriptions of low-attention or previously overlooked regions. This dataset highlights the limitations of existing retrieval models and enables a more rigorous evaluation under densely crowded scene conditions. Experimental results demonstrate that the proposed framework improves retrieval performance by preserving subtle, non-dominant visual cues within the shared latent space.

12.
arXiv (CS.AI) 2026-06-16

Discovering Symmetry Groups with Flow Matching

arXiv:2512.20043v3 Announce Type: replace Abstract: Symmetry is fundamental to understanding physical systems and can improve performance and sample efficiency in machine learning. Both pursuits require knowledge of the underlying symmetries in data, yet discovering these symmetries automatically is challenging. We propose LieFlow, a novel framework that reframes symmetry discovery as a distribution learning problem on Lie groups. Instead of searching for the symmetry generators, our approach operates directly in group space, modeling a symmetry distribution over a large hypothesis group $G$. The support of the learned distribution reveals the underlying symmetry group $H \subseteq G$. Unlike previous works, LieFlow can discover both continuous and discrete symmetries within a unified framework, without assuming a fixed Lie algebra basis or a specific distribution over the group elements. Experiments on synthetic 2D and 3D point clouds, ModelNet10 and a real-world MI-Motion dataset show that LieFlow accurately discovers continuous and discrete subgroups, significantly outperforming a state-of-the-art baseline, LieGAN, in identifying discrete symmetries.

13.
arXiv (CS.AI) 2026-06-11

Robust Privacy: Inference-Stage Privacy through Certified Robustness

arXiv:2601.17360v2 Announce Type: replace-cross Abstract: An adversary observing a model's released prediction can infer sensitive attributes of the queried input, or even reconstruct representatives of the model's training data. The inference interface thus acts as a side channel for privacy leakage. We introduce Robust Privacy (RP), an inference-stage privacy notion inspired by certified robustness: if a model's prediction is provably invariant within a radius-R neighborhood around an input x with confidence at least $1-\alpha$, then x enjoys $(R,\alpha)$-Robust Privacy, under which we prove that any adversary observing the released prediction has at most $\alpha/2$ advantage in distinguishing x from any input within distance R of x. Building on RP, we formalize Robust Attribute Privacy (RAP), an attribute-level privacy notion that characterizes the set of sensitive-attribute values that remain compatible with a released prediction. On a classification task, RP increases the median length of the RAP-compatible inference interval from 23.50 to 29.96, reducing attribute-inference precision. Model inversion attacks, often treated as a training-stage threat, in fact rely on fine-grained signals leaked through the inference interface; RP masks these signals at the inference stage, reducing attack success rate (ASR) from 73% to 4% on a black-box inversion attack. This direct targeting of the leakage channel enables RP to dominate DP-SGD and randomized response in the privacy-utility tradeoff space: RP retains 98.4% accuracy at 21% ASR, whereas DP-SGD must drop accuracy to 61.7% to reach a comparable ASR. Across both experiments, increasing the smoothing sample size N strengthens privacy and improves utility together. Finally, we examine model distillation as a scope boundary and show that RP mitigates attribute-level and instance-level inference-stage privacy leakage, but not function-level extraction through model distillation.

14.
arXiv (CS.LG) 2026-06-19

Convex training of Lipschitz-regularized shallow neural networks

arXiv:2606.19652v1 Announce Type: new Abstract: In this work, we introduce a training procedure for shallow neural networks that promotes robustness against adversarial attacks. We solve a non-convex Lipschitz-regularized training program by introducing a convex restriction that can be efficiently solved to global optimality. Our approach can be employed as a post-processing step by taking a pre-trained network as an initial solution to then solving the convex program whose optimal network is guaranteed to be no worse than the initial one. We illustrate the improvements of our training procedure with experiments using real world datasets for regression tasks under an adversarial setting. We show numerically that solving our proposed convex program yields networks with lower objective values on the Lipschitz-regularized program compared to existing methods. Additionally, we show that on certain datasets, networks obtained using our convex training program are both more accurate and robust with respect to adversarial attacks.

15.
arXiv (quant-ph) 2026-06-16

Towards Interpretability of Neural Quantum States

arXiv:2508.14152v2 Announce Type: replace Abstract: Neural quantum states (NQS) have emerged as a powerful variational ansatz for representing quantum many-body wave functions. Their internal mechanisms, however, remain poorly understood. We investigate the role of correlations for NQS-like quantum state representation by employing a correlation-based interpretable neural network architecture and then proving our observations using Boolean function theory. The correlator neural network demonstrates that, even for simple product states, up to all system-size correlation orders in the chosen computational basis are required to represent a quantum state faithfully. We explain these observations using Fourier expansion, which reveals the correlator basis as the effective basis of the internal NQS structure, the resulting necessity for high-order correlations that is supported by an entanglement bound that scales with the correlation order, consequences of linear dependencies in constrained Hilbert spaces for correlation requirements, and connections between spin basis rotations and the correlator basis. Furthermore, we analyze how neural networks achieve high correlation orders by increasing the magnitude of the network weights, which can be compensated by increasing the network depth. Lastly, we discuss how activation functions, network architectures, and choice of reference basis influence correlation requirements. Our results provide new insights and a better understanding of the internal structure and requirements of NQS, enabling a more systematic use of NQS in future research.

16.
arXiv (CS.AI) 2026-06-11

The Standard Interpretable Model: A general theory of interpretable machine learning to deductively design interpretable methods using Lagrangian mechanics

arXiv:2606.12289v1 Announce Type: cross Abstract: As Artificial Intelligence models grow in complexity, interpretability has become an indispensable tool for understanding, debugging, and controlling their computations. However, interpretability lacks general theories to deductively design interpretable methods. This gap between theories and methods results in a fragmented literature and inconsistent evaluation protocols. To fill this gap, we introduce the Standard Interpretable Model (SIM), a general theory grounded in Lagrangian mechanics that enables the deductive design of interpretable methods. Specifically, the SIM summarises, in a set of premises, what interpretability is for a target user. From these premises, the SIM systematically derives interpretability symmetries and corresponding constraints, which shape the landscape of a Lagrangian whose minima correspond to optimal interpretable models. To reach the minima, one can either update the parameter values of an opaque model to make it more interpretable or compile constraints into an interpretable architecture. We empirically show that the SIM identifies and solves limitations of existing methods (including traditional, concept-based, and mechanistic interpretability), highlights underexplored research directions, and informs the design of core programming interfaces. Beyond being a research method, the deductive nature of the SIM offers pedagogical grounding for interpretability curricula and may shift the scientific community's perspective of a discipline that has long been fragmented.

17.
arXiv (CS.LG) 2026-06-19

Evolutionary Two-Stage Hyperparameter Optimization Strategies for Physics-Informed Neural Networks

arXiv:2606.20442v1 Announce Type: new Abstract: Physics-Informed Neural Networks (PINNs) solve Partial Differential Equations (PDEs) by embedding physical laws into neural network training. However, their performance suffers from unstable convergence, training plateaus, and strong sensitivity to architectural and optimization hyperparameters due to the highly non-convex and multi-term structure of the physics-informed loss. In this setting, the outer-loop hyperparameter search is a noisy and black-box optimization problem over heterogeneous parameters, where classical local or gradient-based strategies are easily trapped in suboptimal regions. Evolutionary algorithms, with their population-based exploration and ability to handle mixed, non-differentiable search spaces, provide a more robust mechanism for discovering promising configurations. We propose and investigate a two-stage approach based on evolutionary algorithms that combines exploration and exploitation parts of PINNs training to improve solution accuracy and robustness under fixed computational budgets. In the first stage, we perform low-fidelity training runs with truncated epochs to rapidly screen candidate configurations, treating hyperparameter selection as a black-box outer-loop problem. In the second stage, only the most promising candidates are fully trained with standard gradient-based optimizers to refine the solution. Evaluated on three popular problems, namely Advection, Klein-Gordon and Helmholtz equations, our method consistently outperforms standard training and achieves significantly lower mean error within constrained computational resources.

18.
arXiv (CS.AI) 2026-06-18

What Does the Weight Norm Control in Grokking? Logit-Scale Mediation under Cross-Entropy

arXiv:2606.18465v1 Announce Type: cross Abstract: Grokking, the delayed jump from memorization to generalization, is usually tied to the weight norm: a smaller norm generalizes sooner. We ask what the norm actually controls. Holding the weight norm fixed by clamping and varying only an output temperature, we slide the grokking delay across its entire norm-induced range under cross-entropy; matching the effective logit scale back to baseline recovers about 85% of the delay at two moduli. Across a grid of norms and temperatures the delay collapses onto the logit scale alone (R2 = 0.97), with the norm adding 1-2% beyond it. The effect is loss-dependent: under mean-squared error the logit scale is pinned and the norm acts through a different route. A memorization control, a float64 softmax-collapse audit, and a no-LayerNorm transformer point to the same channel. Forking arms from one identical state, the delay follows the held norm value and not the clamp operation, which closes a rescaling-artifact concern. The proximal variable is the logit scale and the softmax saturation it drives; the weight norm is only an upstream handle. All numbers, tables, and figures reproduce from released code and data.

19.
arXiv (CS.CV) 2026-06-11

From Content to Knowledge: Lightning Fast Long-Video Understanding with Neural Knowledge Representations

We propose a new paradigm for long video understanding by treating a long video as a Neural Knowledge Representation (NKR). NKR represents video contents neither as a stream of tokens nor pre-organized databases, but as an individual small portion of network weights attached to the VLM backbone. The NKR weights are optimized to encapsulate the video's semantic content via a novel Agentic Knowledge Distillation (AKD) process, where an agent automatically synthesizes dense descriptions and question-answer pairs to distill the video's knowledge into the NKR. While AKD serves as a comprehensive, one-time encoding phase, the resulting NKR transforms the video into a portable, reusable asset. At inference, the lightweight NKR is mounted onto a frozen Vision-Language Model (VLM), enabling direct, query-based understanding without reloading or re-encoding the original video. This approach decouples video length from inference cost, offering high amortized efficiency for multi-turn video understanding. Experiments on the LVBench benchmark show our method achieves performance comparable to state-of-the-art approaches while reducing end-to-end latency by over two orders of magnitude, opening new possibilities for interactive long-video understanding.

20.
arXiv (CS.AI) 2026-06-16

PH-KAN: Port-Hamiltonian Kolmogorov-Arnold Network

arXiv:2606.14708v1 Announce Type: cross Abstract: Data-driven machine learning approaches have become increasingly attractive for nonlinear system identification, but standard models often fail to preserve the underlying physical structure and remain difficult to interpret, especially when no analytical model is available. In this context, port-Hamiltonian (pH) models provide a natural physics-informed representation. However, when these models are parameterized with standard multilayer perceptrons (MLPs), the learned constitutive components often remain poorly interpretable. In this paper, we propose a structure-preserving identification framework for nonlinear port-Hamiltonian systems based on Kolmogorov-Arnold Networks (KANs). The proposed PH-KAN model parameterizes the interconnection matrix, dissipation matrix, Hamiltonian, and input mapping using dedicated KAN blocks, while enforcing the port-Hamiltonian constraints by construction. This yields constitutive representations in which the nonlinear functions defining the identified pH components can be explicitly inspected, leading to a more interpretable model than with standard MLP-based parameterizations.

21.
arXiv (CS.CL) 2026-06-11

ProHiFlo: Hierarchical Flow Matching with Functional Guidance for De Novo Protein Generation

De novo protein generation has transformative potential in therapeutic design, enzyme engineering, and synthetic biology. While diffusion-based and flow matching approaches have achieved progress, they typically operate at single resolution and lack mechanisms for incorporating functional constraints. We introduce ProHiFlo, a hierarchical flow matching framework with three innovations: (1) coarse-to-fine generation that models backbone geometry before refining to all-atom coordinates, reducing computational cost while maintaining accuracy; (2) functional guidance leveraging pretrained predictors to steer generation toward desired properties without retraining; (3) adaptive SE(3)-equivariant architecture for efficient multi-scale processing. Experiments on unconditional generation, motif scaffolding, and functional design demonstrate state-ofthe-art performance while requiring 4 fewer sampling steps. On enzyme active site scaffolding, ProHiFlo achieves 58.9% success rate compared to 41.2% for RFDiffusion.

22.
arXiv (quant-ph) 2026-06-15

Tantalum as a base material for superconducting integrated circuits

arXiv:2606.13750v1 Announce Type: new Abstract: The performance of superconducting integrated circuits for quantum applications is fundamentally limited by material-related losses. Tantalum, as an emerging material for next-generation quantum circuits, has attracted considerable attention in recent years after demonstrating breakthrough performance in both superconducting microwave resonators and qubits. Concurrently, a growing body of work is devoted to the operation of tantalum-based circuits and related fabrication techniques. This interest is further stimulated by tantalum thin films polymorphism resulting in a variety of its crystalline structure, superconducting properties, coherence, etc. Furthermore, tantalum circuits exhibit distinctive features in cryogenic experiments, which have not been observed in aluminum- or niobium-based ones. In this review, we summarize the recent research of tantalum thin films growth and phase selection mechanisms on various substrates, key aspects of fabrication and performance of superconducting circuit, including a material first-principles theoretical study. In conclusion, we address a number of open issues, including the role of \b{eta}-phase impurities, the effect of hydrofluoric acid solutions on chain characteristics, and the anomalous behavior of {\alpha}-tantalum chains at cryogenic temperatures.

23.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

24.
arXiv (CS.AI) 2026-06-19

Charting the Future of Scholarly Knowledge with AI: A Community Perspective

arXiv:2509.02581v2 Announce Type: replace-cross Abstract: Despite the growing availability of tools designed to support scholarly knowledge extraction and organization, many researchers still rely on manual methods, sometimes due to unfamiliarity with existing technologies or limited access to domain-adapted solutions. Meanwhile, the rapid increase in scholarly publications across disciplines has made it increasingly difficult to stay current, further underscoring the need for scalable, AI-enabled approaches to structuring and synthesizing scholarly knowledge. Various research communities have begun addressing this challenge independently, developing tools and frameworks aimed at building reliable, dynamic, and queryable scholarly knowledge bases. However, limited interaction across these communities has hindered the exchange of methods, models, and best practices, slowing progress toward more integrated solutions. This manuscript identifies ways to foster cross-disciplinary dialogue, identify shared challenges, categorize new collaboration and shape future research directions in scholarly knowledge and organization.

25.
medRxiv (Medicine) 2026-06-19

Rumination as a cognitive vulnerability factor in perinatal bereavement: evidence from the CARING study

Purpose. Perinatal loss is associated with a high risk of persistent psychological distress, including prolonged grief, depression, anxiety, and post-traumatic stress symptoms. Cognitive processes such as rumination may play a crucial role in maintaining and amplifying distress following loss, yet their specific contribution in perinatal bereavement remains underexplored. Methods. The CARING (Cognitive Analysis and Rumination INvestigation in perinatal Grief) study employed a cross-sectional design involving 298 parents who experienced perinatal loss within the previous five years. Participants completed an anonymous online survey including measures of depressive rumination (Ruminative Response Scale, RRS), angry rumination (Anger Rumination Scale, ARS), perinatal grief (Perinatal Grief Scale, PGS), general psychopathology (SCL-90), and post-traumatic stress symptoms (NSESSS). Non-parametric analyses were conducted to examine associations between rumination patterns and psychological outcomes. Results. Higher levels of rumination were significantly associated with greater perinatal grief, depressive and anxiety symptoms, and post-traumatic stress. Depressive rumination showed consistently stronger associations with all outcomes compared to angry rumination. Participants presenting both depressive and angry rumination exhibited the highest levels of grief intensity, psychological distress, and PTSD symptoms, suggesting a graded relationship between rumination patterns and severity of distress. Rumination levels were not significantly associated with gestational age at loss or with having received psychological support. Conclusions. Rumination, particularly in its depressive form, appears to function as a transdiagnostic cognitive vulnerability factor in perinatal bereavement. These findings highlight rumination as a potential target for early screening and tailored psychological interventions aimed at reducing long-term distress following perinatal loss.