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01.

Nature (Science) 2026-06-10 DOI: HASH:7a2d950216f384932f98277f675bfd12

Hybrid refinery process turns plant material into industrially important chemical

作者:

Micaela Chacón↗

An ingredient of nylon has been made in high yields from lignin — revealing a fresh strategy for turning this complex plant biopolymer into industrial chemicals. An ingredient of nylon has been made in high yields from lignin — revealing a fresh strategy for turning this complex plant biopolymer into industrial chemicals.

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02.

arXiv (CS.CL) 2026-06-16 DOI: arXiv:2602.06015

A Systematic Evaluation of Large Language Models for PTSD Severity Estimation: The Role of Contextual Knowledge and Modeling Strategies

作者:

Panagiotis Kaliosis↗Adithya V Ganesan↗Oscar N. E. Kjell↗Whitney Ringwald↗Scott Feltman↗Melissa A. Carr↗Dimitris Samaras↗Camilo Ruggero↗Benjamin J. Luft↗Roman Kotov↗Andrew H. Schwartz↗

Large language models (LLMs) are increasingly being used in a zero-shot (generative) fashion to assess mental health conditions, yet we have limited knowledge on what factors affect their accuracy. In this study, we use a clinical dataset of natural language narratives and self-reported PTSD severity scores from 1,437 individuals to comprehensively evaluate the performance of 11 state-of-the-art LLMs. To understand the factors affecting model's assessment accuracy, we systematically varied (i) contextual knowledge prompted to the models like subscale definitions, distribution summary, and interview questions, and (ii) modeling strategies including zero-shot vs few shot, amount of reasoning effort, model sizes, structured subscales vs direct scalar prediction, output rescaling and nine ensemble methods. Our findings indicate that (a) LLMs are most accurate when provided with detailed construct definitions and context of the narrative, even exceeding human raters agreement with self-reported scores; (b) increased reasoning effort leads to better estimation accuracy; (c) performance of open-weight models (Llama, DeepSeek) plateaus beyond 70B parameters while closed-weight (gpt-o3-mini, gpt-5) alternatives improve with newer generations; and (d) best performance is achieved when ensembling a supervised model with the zero-shot LLMs. Beyond agreement with self-reports, LLMs' estimates discriminated PTSD severity from depression, anxiety, and alcohol use, and prospectively predicted future mental healthcare expenditure. Together, these results suggest that contextual knowledge and modeling strategies meaningfully affect accuracy and clinical utility of LLM-based assessments of PTSD severity.

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03.

arXiv (CS.AI) 2026-06-11 DOI: arXiv:2606.11637

TouchThinker: Scaling Tactile Commonsense Reasoning to the Open World with Large-scale Data and Action-aware Representation

作者:

Kailin Lyu↗Di Wu↗Pengwei Zhang↗Yuhang Zheng↗Yingxin Lai↗Long Xiao↗Kangyi Wu↗Pengna Li↗Chen Gao↗Lianyu Hu↗Xiaobin Hu↗Jie Hao↗…

arXiv:2606.11637v1 Announce Type: new Abstract: Touch is a key modality for embodied agents to understand the physical world. Although recent work has incorporated tactile signals into language systems for tactile commonsense reasoning, scaling such systems to realistic open-world settings remains challenging due to two key bottlenecks: (1) current tactile reasoning datasets remain limited in format and scale, providing insufficient supervision for reasoning from tactile observations to physical commonsense and hindering the learning of transferable tactile commonsense; (2) Tactile signals are inherently redundant and action-specific, yet existing methods often overlook these properties, resulting in inefficient representations with limited semantic expressiveness. To address these limitations, we propose TouchThinker, a tactile-language framework that scales tactile commonsense reasoning to the open world from both data and representation perspectives. First, we construct TouchThinker-1M, a million-scale, multi-source tactile reasoning dataset covering 415 objects, 8 scenarios, and 7 sensor types, providing a solid data foundation for open-world generalization. We further introduce TouchThinker-Bench, an open-world benchmark with more realistic and diverse tasks. Then, we propose action-aware modeling mechanism to improve tactile representation efficiency and enable efficient reasoning. Experimental results demonstrate that TouchThinker achieves competitive performance against state-of-the-art models across multiple datasets. Our code and dataset will be made available at: https://github.com/lvkailin0118/TouchThinker.

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04.

arXiv (CS.LG) 2026-06-12 DOI: arXiv:2501.08425

Is Stochastic Gradient Descent Effective? A PDE Perspective on Machine Learning processes

作者:

Davide Barbieri↗Matteo Bonforte↗Peio Ibarrondo↗

arXiv:2501.08425v3 Announce Type: replace Abstract: In this paper we analyze the behaviour of the stochastic gradient descent (SGD), a widely used method in supervised learning for optimizing neural network weights via a minimization of non-convex loss functions. Since the pioneering work of E, Li and Tai (2017), the underlying structure of such processes can be understood via parabolic PDEs of Fokker-Planck type, which are at the core of our analysis. Even if Fokker-Planck equations have a long history and a extensive literature, almost nothing is known when the potential is non-convex or when the diffusion matrix is degenerate, and this is the main difficulty that we face in our analysis. We identify two different regimes: in the initial phase of SGD, the loss function drives the weights to concentrate around the nearest local minimum. We refer to this phase as the drift regime and we provide quantitative estimates on this concentration phenomenon. Next, we introduce the diffusion regime, where stochastic fluctuations help the learning process to escape suboptimal local minima. We analyze the Mean Exit Time (MET) and prove upper and lower bounds of the MET. Finally, we address the asymptotic convergence of SGD, for a non-convex cost function and a degenerate diffusion matrix, that do not allow to use the standard approaches, and require new techniques. For this purpose, we exploit two different methods: duality and entropy methods. We provide new results about the dynamics and effectiveness of SGD, offering a deep connection between stochastic optimization and PDE theory, and some answers and insights to basic questions in the Machine Learning processes: How long does SGD take to escape from a bad minimum? Do neural network parameters converge using SGD? How do parameters evolve in the first stage of training with SGD?

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05.

arXiv (CS.AI) 2026-06-17 DOI: arXiv:2606.17821

DecoSearch: Complexity-Aware Routing and Plan-Level Repair for Text-to-SQL

作者:

Esteban Schafir↗Xu Zheng↗Hojat Allah Salehi↗Zhuomin Chen↗Mo Sha↗Wei Cheng↗Dongsheng Luo↗

arXiv:2606.17821v1 Announce Type: new Abstract: Large Language Models (LLMs) have demonstrated remarkable capabilities in translating natural language to SQL, yet existing methods still falter on complex queries requiring multi-step, data-aware reasoning. We introduce DecoSearch, a training-free framework that addresses this by routing each query to the appropriate level of reasoning effort. A lightweight Schema Selector first prunes the full database schema to the relevant tables and columns. An LLM Judger then decides whether the question requires decomposition: straightforward questions follow a direct generation path and complex ones are escalated to a Directed Acyclic Graph (DAG) of atomic sub-questions, each solved by a targeted SQL generation step. A RAG component grounds the decomposer with semantically similar training examples, and a Topology Refiner restructures the reasoning plan when execution failures signal a flawed decomposition rather than a fixable SQL error. DecoSearch achieves 70.53% execution accuracy on BIRD and 88.31% on Spider with a DeepSeek backbone, surpassing all training-free baselines while consuming an order of magnitude fewer tokens than competing methods. It also functions as a model-agnostic wrapper, consistently improving fine-tuned SQL generation backbones without any modification to the pipeline.

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06.

arXiv (quant-ph) 2026-06-12 DOI: arXiv:2605.31544

More efficient Clifford+T synthesis for small-angle rotations and application to Trotterization

作者:

Marius Bothe↗Christoph S\"underhauf↗Michael J. Witham↗Earl T. Campbell↗Nick S. Blunt↗

arXiv:2605.31544v2 Announce Type: replace Abstract: Clifford+T synthesis of rotation gates is an important routine in fault-tolerant quantum compilation. While Clifford+T synthesis is scalable, it has a high overhead of tens of T gates per rotation in practice, translating to high resource estimates for many fault-tolerant algorithms. However, these well-known results, including those using probabilistic mixtures [Quantum 7, 1208 (2023)], are independent of the rotation angle $\theta$, requiring $O(\log 1/\delta)$ T gates. We show that it is possible to do much better for small angles, reducing the T cost to $\tilde{O}(\theta^2/\delta)$, and returning to existing $O(\log1/\delta)$ results in the worst case. This is particularly important since many algorithms, such as Trotterization, are dominated by small-angle rotations. Further, we perform a detailed theoretical and numerical study of quasi-probabilities, which can further reduce the total T cost of large circuits by orders of magnitude with only a small overhead in sample complexity. We also develop a scheme based on quasi-probability mixtures of Clifford+T fallback channels. We derive new $\theta$-dependent formulas that can be used for resource estimation of fault-tolerant quantum algorithms. As an application of our results, we show that the gate cost of Trotterization circuits compiled to a Clifford+T gate set is constant in the small Trotter step size limit, and can be reduced by orders of magnitude even for large step sizes. The cost of fault-tolerant Trotterization for a variety of applications should be re-examined in light of these results. Our work dispels the widely-stated claim that Clifford+T rotation synthesis has a high cost independent of $\theta$, and further develops a scalable quasi-probability method for rotation synthesis. We also expect our results to bring forward useful early fault-tolerant quantum computing by reducing required magic state resources.

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07.

arXiv (CS.CL) 2026-06-12 DOI: arXiv:2606.12578

MARD: Mirror-Augmented Reasoning Distillation for Mechanism-Level Drug-Drug Interaction Prediction

作者:

Mohammadreza Riyazat↗Vian Lelo↗Rameen Jafri↗Yumna Khan↗Abeer Badawi↗

Mechanism-level drug-drug interaction (DDI) prediction requires identifying which enzyme or pharmacodynamic axis is implicated, in which direction, and with which evidence – not merely whether two drugs interact. We introduce a reproducible mechanism-level DDI labelling and evaluation protocol with a structured 7-family/147-subtype taxonomy, leakage-safe cold-split protocols, and auditable reasoning metrics for evaluating pharmacological prediction beyond flat interaction classification. We propose a pipeline that produces a 7B reasoning MARD (Mirror-Augmented Reasoning Distillation), combining three training innovations: a single-token KL divergence on direction tag that ties the model's prediction, per-loss PRM-weighted DPO with programmatic hard negatives, and a leakage-safe mechanism-aware retrieval channel. Process-reward step labels are automatically verifiable against DrugBank-structured fields, requiring no human or LLM judges. On the April-2026 DrugBank release, our MARD-7B is the only system in a 32-system comparison whose accuracy survives drug-pair novelty, beating the best baseline by +13.9 pp and GPT-4o by +6.7 pp at ~1% of frontier API cost. Further analysis reveals an anti-memorisation signature where accuracy improves on rarely seen drugs, suggesting that gain comes from structured pharmacological reasoning rather than drug-frequency memorisation. We release corpus, DDI-PRM, retrieval index, and training code.

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08.

arXiv (CS.LG) 2026-06-16 DOI: arXiv:2512.15313

Time-Varying Audio Effect Modeling by End-to-End Adversarial Training

作者:

Yann Bourdin↗Pierrick Legrand↗Fanny Roche↗

arXiv:2512.15313v2 Announce Type: replace-cross Abstract: Deep learning has become a standard approach for the modeling of audio effects, yet strictly black-box modeling remains problematic for time-varying systems. Unlike time-invariant effects, training models on devices with internal modulation typically requires the recording or extraction of control signals to ensure the time-alignment required by standard loss functions. This paper introduces a Generative Adversarial Network (GAN) framework to model such effects using only input-output audio recordings, without requiring a modulation signal extraction. We propose a convolutional-recurrent architecture trained via a two-stage strategy: an initial adversarial phase allows the model to learn the distribution of the modulation behavior without strict phase constraints, followed by a supervised fine-tuning phase where a State Prediction Network (SPN) estimates the initial internal states required to synchronize the model with the target. Additionally, a new metric based on chirp-train signals is developed to quantify modulation accuracy. Experiments modeling a vintage hardware phaser demonstrate the method's ability to capture time-varying dynamics in a fully black-box context.

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09.

medRxiv (Medicine) 2026-06-10 DOI: HASH:3c6d6288c2a3e7e876677ea820b7faed

Development of an Open-Access Action Observation Video Library for Upper Limb Motor Rehabilitation

作者:

Madison↗Wheaton↗L. A↗Rowe↗

Background: Occupational therapists can improve stroke survivors hand and arm movement and participation in daily activities through action observation (AO). AO involves watching another persons hand or arm complete a movement or task. While research generally supports the use of AO with stroke survivors, there are limited AO videos are available to occupational therapists which makes applying AO challenging. Objective: The purpose of this work is to develop structured and widely accessible tool to support access to AO for stroke survivors, occupational therapists, and researchers. Methods: To develop an AO video library for stroke rehabilitation, functional and non-functional upper limb task deficits were first identified through clinical observations and clinician interviews to establish a prioritized list of daily activities. In collaboration with media production specialists, healthy adult volunteers were recruited and filmed performing these tasks from both first- and third-person perspectives. The recorded videos were then systematically edited, enhanced with instructional title slides, and distributed via a public YouTube channel for clinical application and a categorized digital repository for research purposes. Results: Initial assessments revealed a complete lack of familiarity, awareness, and utilization of AO resources among local occupational therapists, despite high perceived clinical utility. To address this gap, a final library of 150 tasks was established, resulting in the production of 419 finalized, standardized videos featuring six healthy volunteers. For clinical application, these videos were hosted on a free, public YouTube channel organized into 18 functional playlists, while a parallel set was structured into distinct movement categories for research repository storage. Conclusion: By providing a structured and highly accessible tool, this repository enables clinicians, researchers, and caregivers to readily implement evidence-based action observation interventions in both clinical and home settings.

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10.

arXiv (CS.AI) 2026-06-18 DOI: arXiv:2510.27353

An In-depth Study of LLM Contributions to the Bin Packing Problem

作者:

Julien Herrmann↗Guillaume Pallez↗

arXiv:2510.27353v2 Announce Type: replace Abstract: Recent studies have suggested that Large Language Models (LLMs) could provide interesting ideas contributing to mathematical discovery. This claim was motivated by reports that LLM-based genetic algorithms produced heuristics offering new insights into the online bin packing problem under uniform and Weibull distributions. In this work, we reassess this claim through a detailed analysis of the heuristics produced by LLMs, examining both their behavior and interpretability. Despite being human-readable, these heuristics remain largely opaque even to domain experts. Building on this analysis, we propose a new class of algorithms tailored to these specific bin packing instances. The derived algorithms are significantly simpler, more efficient, more interpretable, and more generalizable, suggesting that the considered instances are themselves relatively simple. We then discuss the limitations of the claim regarding LLMs' contribution to this problem, which appears to rest on the mistaken assumption that the instances had previously been studied. Our findings instead emphasize the need for rigorous validation and contextualization when assessing the scientific value of LLM-generated outputs.

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11.

arXiv (CS.AI) 2026-06-16 DOI: arXiv:2606.15504

Toward Vibe Medicine: A Self-Evolving Multi-Agent Framework for Clinical Decision Support

作者:

Qianxue Zhang↗Yiming Ren↗Shihuan Qin↗Xiao Zhang↗Liao Zhang↗Jinyang Huang↗Zhengliang Liu↗Chenbin Liu↗Hongying Feng↗Jingyuan Chen↗Yuzhen Ding↗Weihang You↗…

arXiv:2606.15504v1 Announce Type: new Abstract: In recent years, the advances of large language models and autonomous agents have revolutionized the healthcare field, facilitating diagnosis and improving treatment results. However, most existing AI systems rely on pre-trained knowledge and predefined pipelines, which struggle to learn dynamically from the interactive chat session history that contains patient outcomes and past failures. To address this limitation, we propose VIBEMed, a multi-agent framework with a built-in self-evolution mechanism and architecture-level safety sandbox for robust clinical decision support. The system integrates three specialized agents, including a Clinical Diagnostic Agent (CDA) for hypothesis generation, a Therapeutic Execution Agent (TEA) for treatment planning, and a Clinical Evolution Manager Agent (CEMA) that distills longitudinal clinical feedback into reusable knowledge, transforming multimodal patient information into personalized medical decisions. Through self-evolution mechanism, the framework enables iterative updates across memory, model behavior, and decision strategies, allowing the system to improve over time. Experimental results show that VIBEMed demonstrates superior performance through its evolving mechanism in complex clinical cases, particularly in tasks that require integrated decision-making and longitudinal planning. The framework also supports reliable end-to-end decisions in challenging scenarios such as oncology treatment planning, highlighting its feasibility in real-world clinical contexts. Overall, VIBEMed provides a practical path beyond static AI systems toward adaptive, experience-driven clinical decision support, demonstrating the value of combining multi-agent collaboration with continuous evolution for advancing precision medicine.

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12.

arXiv (CS.CV) 2026-06-17 DOI: arXiv:2606.17561

RT-Counter: Real-Time Text-Guided Open-Vocabulary Object Counting

作者:

Hao-Yuan Ma↗Li Zhang↗Zhiwei Zhu↗Jie Gao↗

Text-guided open-vocabulary object counting (TOOC) aims to count objects belonging to the categories specified by natural language descriptions. Although vision-language pre-trained models have been successful applied to TOOC tasks, they still struggle with fine-grained spatial understanding and real-time inference requirements in counting scenarios. To address these limitations, this paper proposes a real-time TOOC framework, called the Real-Time Counter (RT-Counter), that achieves not only good counting accuracy but also high computational efficiency. RT-Counter designs a novel Visual Prototype Textualization (VPT) module that can project learned visual features into a text feature space and then generate features containing the abstract information that is hard to capture with visual prototypes and the detailed prototype information that is difficult to describe in text, enhancing the object-level visual-language model's counting capabilities. Additionally, RT-Counter incorporates our Weaving Transformer (Weaformer) layers, maintaining high descriptive power at a fraction of the computational cost. The Weaformer layer adopts a novel hybrid attention mechanism that can efficiently weave together local and global visual features. Extensive experiments on three public datasets show that RT-Counter successfully breaks the accuracy-speed trade-off in TOOC. While achieving a competitive MAE of 13.30 on FSC147, RT-Counter operates at 112.48 FPS, making it 7.4x faster and over 4$\times$ more parameter-efficient than the existing leading methods in TOOC. Our work aims at balancing high accuracy and real-time performance in TOOC. Code is available at: https://github.com/Jason-Mar1/RT-Counter.

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13.

arXiv (CS.LG) 2026-06-17 DOI: arXiv:2606.17394

Damage Adaptation in Seconds for Architected Materials

作者:

James Avtges↗Jake Ketchum↗Helena Young↗Taekyoung Kim↗Ryan Truby↗Todd Murphey↗

arXiv:2606.17394v1 Announce Type: cross Abstract: Adaptation to damages and in-situ physical repairs is essential for long-term robot autonomy, yet challenging outside of narrowly defined and well-anticipated bounds. In this work we proprioceptively adapt to catastrophic damage in soft-actuated systems in under one minute. Architected materials are well equipped for adaptation: actuator failure occurs gradually rather than acutely, and damage can be described in a low-dimensional, discrete coordinate space. Surprisingly, latent damage representations plus a simple yet robust ensemble method is sufficient for adapting to unseen damage in real-time. Moreover, we identify conditions under which exponential sample complexity collapses to linear sample complexity for learned representations of architected materials, a concrete advantage over rigid components or continuum soft mechanisms. We demonstrate LEAP, our method for adaptive proprioception, via a tracing task for a 6DoF soft wrist based on Handed Shearing Auxetic (HSA) actuators. Our algorithm is able to adapt to cuts, burns, and actuator repairs, enabling simulation-free real-time adaptation that is critical for realizing the promise of soft robots outside the lab. Videos and more information are available at https://murpheylab.github.io/leap.

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14.

arXiv (quant-ph) 2026-06-11 DOI: arXiv:2606.11516

Single Photon Cross-Phase Shifts Can Be Enhanced by Localization in both Frequency and Time

作者:

Xinyu Jiao↗Vida-Michelle Nixon↗Kyle Thompson↗Aephraim Steinberg↗

arXiv:2606.11516v1 Announce Type: new Abstract: Single-photon optical nonlinearities face a fundamental trade-off: maximum nonlinearity requires both spectral resonance (narrow bandwidth) and high peak intensity (short duration), constraints that are incompatible due to the time-energy uncertainty relation. We demonstrate experimentally that this limitation does not need to exist in cases involving post-selection. We measure a cross-phase shift (XPS) produced by a resonant photon from a narrow-band source that is first transmitted through a cold atomic cloud and then localized in time through detection. The peak size of this XPS is greatly enhanced compared to that of Gaussian single-photon-level pulses without post-selection, benefiting from the narrow bandwidth of the resonant prepared state and the high intensity of the post-selected state simultaneously. We measure enhancements in the peak XPS of 6$\pm$1 at an optical depth (OD) of 2.4$\pm$0.1, and our results are in qualitative agreement across a range of optical depths with the recently developed weak value theory of atomic excitation [Thompson et al., APL Quantum 2, 036108 (2025)] for such post-selected photons. This work uncovers new consequences of having simultaneous knowledge of frequency and time, raising new foundational questions about how a particle behaves, and interacts with other systems, when its preparation and post-selection are non-commuting.

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15.

arXiv (CS.LG) 2026-06-19 DOI: arXiv:2606.20451

SSH-Net: A Deep Neural Network for Predicting Failure Time Distribution Functions under Competing Risks with Application to GPU Data

作者:

Jie Min↗Yueyao Wang↗Mengkun Chen↗

arXiv:2606.20451v1 Announce Type: cross Abstract: Competing risks are commonly observed in engineering fields and can bring challenges to time-to-event data modeling when the application scenarios are complicated. Recently, deep neural networks have received great attention for prediction with competing risks, due to their flexibility and high learning capability. However, the complexity of neural network structure brings extra difficulty in hyperparameter tuning based on different data inputs. Additionally, when an engineered system has complex physical structures with multiple hierarchical levels, treating all structural levels as a single group of inputs may fail to capture critical information. To address the issues, we propose a Structured Segmented Hazard Deep Neural Network (SSH-Net) for failure time prediction under cause-specific competing risks framework. Our approach associates neural network structure with data structures, and allows different covariate groups to impact the failure prediction through separate sub-networks. The neural network is constructed based on a cause-specific competing risks model. The SSH-Net outputs cause-specific hazard functions, and utilizes the penalized log-likelihood as the loss function. The prediction accuracy of SSH-Net is validated through simulation studies by evaluating the Brier score, the area under receiver operating characteristic curves (AUC), and the root mean square error (RMSE) of the predicted cause-specific cumulative incident function. We further demonstrate the model's ability to predict failure time distribution functions using the Titan GPU failure time data.

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16.

medRxiv (Medicine) 2026-06-18 DOI: HASH:5558046115e3784247dc076219fd0e81

A Novel Correction Method for QT Interval in the Presence of Left Bundle Branch Block Morphology

作者:

Alasti↗Esmailian↗Machado↗Adhikari↗Cheng↗S. H↗Ha↗Alison↗Krahn↗A. D↗Han↗H.-C↗…

Background Accurate assessment of the QT interval is challenging in the presence of QRS prolongation, such as during ventricular pacing or bundle branch block. Current correction methods are heterogeneous and lack consensus. To evaluate the relationship between QRS duration and QT interval during ventricular pacing and to develop a practical correction method for QT assessment. Methods In this prospective single-centre study, 94 patients undergoing electrophysiology study for supraventricular tachycardia were included. Standardised pacing was performed at the same cycle length from the right ventricular (RV) apex, high output and low output pacing from His catheter, and coronary sinus (reference). QRS and QT intervals were measured from 12-lead ECGs. Changes in QT (QT) and QRS duration (QRS) were analysed using linear regression and mixed-effects modelling. QT correction formulas of the form QT corrected = QT N x QRS were evaluated using Bland-Altman analysis across multiple coefficients. Results A significant positive correlation between QRS and QT was observed across all pacing sites (r = 0.52-0.74, p < 0.001). In mixed-effects modelling, QRS was a strong independent predictor of QT (0.59, p < 0.001), with no significant interaction between pacing site and QRS, supporting a consistent relationship across pacing locations. Bland-Altman analysis demonstrated that correction coefficients of 0.65-0.70 minimised systematic bias compared with lower coefficients, with similar precision across models (SD 16 ms) and no evidence of proportional bias. A coefficient of 0.65 provided the most balanced performance between bias and variability. Conclusion QT prolongation during ventricular pacing is primarily driven by QRS widening and follows a consistent linear relationship across pacing sites. A simple correction using QT corrected = QT 0.65 x (QRS 100 ms) provides a practical and accurate method for QT assessment, with potential clinical applicability in patients with conduction abnormalities or ventricular pacing.

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17.

bioRxiv (Bioinfo) 2026-06-11 DOI: HASH:9bb1e29689fb1799e695afc710b51adc

Sequence-Based Therapeutic Peptide Classification with Augmented Negative Sampling

作者:

Ellerbrock↗Valentini↗Paul↗A. C↗Mukhopadhyay↗Perelshtein↗M. R↗

Therapeutic peptides offer high target specificity, low toxicity, and the ability to modulate protein-protein interactions, yet experimental functional characterization remains costly and slow. Computational prediction of therapeutic function directly from sequence could accelerate peptide screening and enable generative design pipelines, but requires reliable discrimination between therapeutic and non-therapeutic peptides. Existing multi-label predictors cover few functions, rely on limited datasets, and exhibit high glspl{fpr}, limiting their practical utility. We present a lightweight CNN classifier trained on the most comprehensive therapeutic peptide database to date (54,655 peptides, 48 functional categories). A key contribution is a statistically motivated negative sampling strategy using Markov models to generate diverse synthetic decoys at multiple difficulty levels. When evaluated on this controlled decoy benchmark, the FRP is reduced from over 60% for previous models to 2.1% for our approach. Our fine-tuned five-model ensemble achieves 78.9% Micro F1 and 54.6% Macro F1 while requiring only amino acid sequences as inputs. Analysis using a sparse L1-constrained variant of our model shows that convolutional filters capture conserved functional motifs and statistically improbable non-therapeutic patterns, with downstream layers combining these signals, providing mechanistic evidence that the network learns biologically meaningful structure. In a generalization task on the TPpred-LE benchmark, our model achieves 55.3% Micro F1 and 38.6% Macro F1, comparable to TPpred-LE trained on its native dataset (57.9%/38.1%) while predicting four times more therapeutic functions with four times fewer parameters. Code and models will be made available at https://github.com/terra-quantum-public/tq-therapep-ai.

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18.

arXiv (CS.CV) 2026-06-16 DOI: arXiv:2606.15617

NeRD: Neuro-Symbolic Rule Distillation for Efficient Ontology-Grounded Chain-of-Thought in Medical Image Diagnosis

作者:

Hongxi Yang↗Yiwen Jiang↗Siyuan Yan↗Jamie Chow↗Eunis Li↗Charlotte Poon↗Stephanie Fong↗Xiangyu Zhao↗Deval Mehta↗Yasmeen George↗Zongyuan Ge↗

Interpretability is essential for trustworthy medical image diagnosis. However, existing concept-driven interpretable methods have key limitations: Concept Bottleneck Models (CBMs) require scoring all predefined concepts at inference time and for manual intervention, imposing a substantial burden on clinicians, while rationale-based generative approaches often select concepts by class discriminability, which can drift from diagnostic ontologies. To address these issues, we propose Neuro-Symbolic Rule Distillation (NeRD), a framework that produces efficient, ontology-grounded reasoning chains that are sufficient yet non-redundant, without manually crafting diagnostic rules. Experiments on two skin datasets demonstrate strong diagnostic performance and interpretability, and blinded expert evaluation confirms the clinical plausibility of NeRD rationales. Our method further enables a first expert-in-the-loop study for Multimodal Chain-of-Thought-based diagnosis, achieving efficient and effective concept-level intervention.

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19.

arXiv (CS.CL) 2026-06-24 DOI: arXiv:2403.04890

Few shot chain-of-thought driven reasoning to prompt LLMs for open ended medical question answering

作者:

Saeel Sandeep Nachane↗Ojas Gramopadhye↗Prateek Chanda↗Ganesh Ramakrishnan↗Kshitij Sharad Jadhav↗Yatin Nandwani↗Dinesh Raghu↗Sachindra Joshi↗

In this paper, we propose a modified version of the MedQA-USMLE dataset, named MEDQA-OPEN, which contains open-ended medical questions without options to mimic clinical scenarios, along with clinician-approved reasoned answers. Additionally, we implement a prompt driven by Chain of Thought (CoT) reasoning, CLINICR, to mirror the prospective process of incremental reasoning, reaching a correct response to medical questions. We empirically demonstrate how CLINICR outperforms the state-of-the-art 5-shot CoT-based prompt (Liévin et al., 2022). We also present an approach that mirrors real-life clinical practice by first exploring multiple differential diagnoses through MCQ-CLINICR and subsequently narrowing down to a final diagnosis using MCQ-ELIMINATIVE. Finally, emphasizing the importance of response verification in medical settings, we utilize a reward model mechanism, replacing the elimination process performed by MCQ-ELIMINATIVE.

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20.

arXiv (quant-ph) 2026-06-24 DOI: arXiv:2606.24242

Monitoring Beam Splitter Entanglement using Quantumness

作者:

Hua-Li Chen↗Hsien-Yi Hsieh↗Chien-Ming Wu↗Ole Steuernagel↗Ray-Kuang Lee↗

arXiv:2606.24242v1 Announce Type: new Abstract: We report on an experiment in which two independent squeezed vacuum states get entangled by mixing them with a balanced beam splitter. We follow standard practice and use an inseparability criterion to quantify their entanglement. However, this only allows us to witness the entanglement, but not to determine the deleterious effects of experimental imperfections due to the beam splitter mixing and the associated mode-mismatch and detection imperfections. We therefore introduce an alternative framework suitable for continuous variable systems using the states' quantumness, $\Xi$. We show that, under ideal circumstances, $\Xi$ is a conserved quantity under beam mixing. This allows us to benchmark the experiment's performance by comparing the states' quantumness $\Xi$ after the beam splitter mixing with $\Xi$ before. Such a comparison is not possible with entanglement witnesses, as the input states are unentangled. This highlights the main strength of our approach: its ability to generally quantify the quantumness of multi-mode continuous variable states and use this to probe different stages in an experiment.

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21.

bioRxiv (Bioinfo) 2026-06-11 DOI: HASH:f4d4106092322fb96fbad9f8a1c95e90

GermRL: Alleviating The Germline Bias In Autoregressive Antibody Language Models Through Reinforcement Learning

作者:

Ludwig↗Chungyoun↗Gray↗J. J↗

Antibodies are powerful therapeutics whose antigen specificity arises from sequence diversity shaped during development. Recently, language models trained on large antibody repertoire datasets have enabled the generation and screening of novel candidates, but these models retain a strong germline bias. As AI adoption increases in therapeutic workflows, it is crucial to develop models that harness the diversity of antibodies necessary for the discovery of mutations that encode desirable properties. Previous work explored the germline bias in masked antibody language models, yet the bias in generative autoregressive language models has not yet been addressed. Here, we present GermRL, a lightweight and modular reinforcement learning (RL) framework capable of alleviating the germline bias in pre-trained antibody autoregressive language models through group relative policy optimization (GRPO). GermRL achieves consistent one-shot generation of antibodies that satisfy specified mutation thresholds from germline while maintaining structural plausibility. Under the lowest and highest mutation thresholds tested (5 and 35 mutations from germline), GermRL scores 0.992 and 0.950 pass@1, respectively, compared to 0.398 and 0.034 for the pre-trained language model. Within GermRL, we introduce a key pair of modifications to GRPO that increase training efficiency by discouraging reward hacking under our antibody application. Furthermore, comparison of RL generated and natural antibody sequences reveals how RL based optimization can explore alternative evolutionary mutational patterns and residue compositional strategies while preserving key global properties of natural antibodies, including identifiable germline assignments, embedding-level similarity and comparable developability profiles. Thus, RL-trained generative models optimized to promote antibody mutations through diversity from germline provide a promising framework for navigating the antibody sequence landscape, enabling exploration of novel yet biologically plausible candidates for therapeutic design.

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22.

arXiv (CS.LG) 2026-06-18 DOI: arXiv:2606.18703

Contextualizing Biological Language Models across Modalities via Logit-Space Contrastive Alignment

作者:

Yanjun Shao↗Yundi Chen↗Yashvi Patel↗Aurelien Pelissier↗Mar\'ia Rodr\'iguez Mart\'inez↗

arXiv:2606.18703v1 Announce Type: new Abstract: Pretrained biological language models expose per-token probability distributions through masked-token prediction, providing the likelihood interface central to sequence design, variant scoring, and mechanistic interpretation. Yet these distributions are learned from broad unlabeled corpora and are not naturally conditioned on task-specific biological contexts such as interaction partners, cellular environments, or therapeutic interventions. Existing contextual matching methods often distort this interface through pooled embeddings, contrastive latent spaces, or task-specific prediction heads. We introduce LOGICA (Logit-space Contrastive Alignment), a framework for context-conditioned prediction that performs contrastive learning directly in output-logit space. Using gated cross-modal adapters compatible with each model's native token head, LOGICA preserves the pretrained likelihood interface and converts contextualized token log-likelihoods into matching scores. Alignment is defined through context-sensitive token probabilities rather than proximity in a shared embedding space, enabling learning from sparse paired data across models with distinct vocabularies, without a shared tokenizer or decoder. LOGICA is particularly effective for mutation-local variant ranking, where comparisons reduce to context-conditioned likelihoods of mutant tokens at perturbed sites. Across protein–ligand binding, TCR–peptide activity, and drug-conditioned resistance prediction, LOGICA improves over prior state-of-the-art methods, including matched latent-contrastive and conditional MLM baselines, while retaining a token-level interface for interpretation and generation. On held-out-gene single-mutation drug-resistance prediction, LOGICA improves AUC from near-random latent-space baselines of $\sim$0.55 to $\sim$0.65.

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23.

arXiv (CS.CV) 2026-06-16 DOI: arXiv:2606.17037

The Importance of Phase in Neural Representations: An Internal Oppenheim-Lim Test of Image Classifiers

作者:

Alper Y{\i}ld{\i}r{\i}m↗

Oppenheim and Lim (1981) showed that natural images stay recognizable when reconstructed from their Fourier phase alone, while the magnitude carries little of their identity. We ask whether trained image classifiers reproduce this asymmetry inside their hidden layers, and we test it causally: given two images, we transplant the phase of one onto the magnitude of the other at a chosen layer and record which image the prediction follows. In PRISM2D, GFNet, and ViT-B/16 the prediction follows the phase or sign donor, and deleting all image-specific magnitude barely moves accuracy, so identity rides on phase while image-specific magnitude is largely dispensable to the readout. ResNet-50 at first seems to break the pattern, because transplanting sign after its ReLUs does nothing; a fair intervention before the ReLU reveals a strong latent sign code in the late blocks, and a DC-only control shows the readout consumes a channel-wise spatial average. Controls rule out the trivial case in which magnitude simply stops depending on the image. The architectures therefore share a phase/sign identity code but expose it in different bases, set by rectification and readout geometry, which gives a mechanistic account of the texture–shape gap between CNNs and attention models.

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24.

arXiv (CS.AI) 2026-06-19 DOI: arXiv:2606.19374

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

作者:

Mohamed Mouhajir↗Limei Wang↗El Houcine Bergou↗Hajar El Hammouti↗Lamiae Azizi↗Dongqi Fu↗

arXiv:2606.19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $\alpha$-helices and $\beta$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet

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25.

arXiv (CS.CL) 2026-06-12 DOI: arXiv:2606.13634

Operads for compositional reasoning in LLMs

作者:

Nathaniel Bottman↗Kyle Richardson↗

Question decomposition, i.e. breaking a complex query into simpler sub-queries whose answers are composed to produce a final answer, is a widely used strategy for improving LLM reasoning, yet it currently lacks a rigorous mathematical foundation. In this paper, we propose operads, mathematical structures that model many-in, one-out operations and compositions thereof, as a natural framework for describing question decomposition. We define the questions operad $Q$, in which operations correspond to question templates and composition corresponds to substitution of sub-answers, and show how QA models can be interpreted as algebras over $Q$. Beyond reframing existing practice, this operadic perspective points toward new methods, in particular a notion of operadic consistency, which measures whether a QA model's answers agree across the partial collapses of a question decomposition tree. Empirical evaluation of operadic consistency is reported in our companion paper (Bottman, Liu, and Richardson, 2026), which finds it strongly correlated with accuracy across twelve LLMs and four multi-hop QA datasets and outperforming standard temperature-based self-consistency baselines. We argue that operads are the natural mathematical home for question decomposition, and that invariants such as operadic consistency open new directions for analyzing and improving the reliability of multi-step reasoning.

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