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

Scaling LLM Reasoning from Minimal Labels: A Semi-Supervised Framework with a Lightweight Verifier

For the development of Large language models (LLMs), recent approaches to generating pseudo intermediate reasoning have shown remarkable progress. But they typically rely on large numbers of correctly annotated answers to assess reasoning quality. This paper presents a semi-supervised framework that scales reasoning learning from minimal supervision, turning reasoning verification itself into a data creation mechanism. We train a lightweight reasoning-correctness classifier on only a few labeled samples, which judges whether intermediate reasoning traces generated by an LLM are valid. Furthermore, an entropy-based confidence threshold filters out unreliable samples, and the remaining high-confidence reasoning traces are used to fine-tune the model. Experiments on Verifiable Math Problems (Orca-Math subset) and Question Answering on Image Scene Graphs (GQA) with Visual Programming show that our method achieves accuracy comparable to using 10-15x more labeled data. Ablation analyses confirm that both the classifier and entropy filtering are essential for scalable and noise-resistant pseudo-labeling. By replacing expensive answer-level supervision with lightweight reasoning verification, our method provides a practical path toward constructing large-scale reasoning resources and paves the way for future autonomous reasoning systems that learn from minimal human input.

02.
arXiv (CS.CL) 2026-06-19

Multi-Agent Transactive Memory

The decentralized deployment of LLM agents with diverse capabilities across diverse tasks motivates infrastructure for knowledge sharing across heterogeneous agent populations. Just as search engines index human-generated artifacts to support human problem solving, retrieval systems can organize agent-generated artifacts for reuse across agent populations. We extend retrieval-augmented generation - which demonstrates the value of human-authored artifacts to individual agents - to retrieval of agent-generated artifacts supporting a population of agents. In particular, agent trajectories encode reusable procedural knowledge, yet these artifacts are typically discarded after a single use or retained only by the producing agent, forcing newly instantiated agents to repeatedly rediscover existing solutions. We propose Multi-Agent Transactive Memory (MATM), a framework for population-level storage and retrieval of agent-generated trajectories, where producer agents contribute trajectories to a shared repository and consumer agents retrieve them to improve task execution. We focus on interactive environments (ALFWorld and WebArena), where trajectories are long and encode especially rich procedural structure. Our experiments demonstrate that retrieving trajectories from MATM improves downstream task performance and reduces interaction steps without coordination or joint training. These results position MATM as a design pattern for population-level experience sharing in open agent ecosystems.

03.
arXiv (CS.LG) 2026-06-11

From inverse problems to neural operators: prediction, mechanism, and generalization of data-driven models

Authors:

arXiv:2606.08956v2 Announce Type: replace Abstract: Scientists have historically relied on mathematical models based on differential equations to relate system inputs – forces, fluxes, or heat sources – to outputs, such as displacement, velocity, concentration, and temperature. These models rely on deep domain knowledge to determine the form of the governing differential equation, which is then calibrated with data by solving an inverse problem. In recent years, the field of Scientific Machine Learning has introduced a variety of alternative modeling strategies for physical systems. A method called Sparse Identification of Nonlinear Dynamics learns the governing equation as a sparse linear combination of terms in a user-defined library. Neural Ordinary Differential Equations construct the governing equation by taking in the state and its derivatives at the input layer of a neural network. Entirely foregoing the modeling framework of differential equations, neural operators directly learn a non-linear mapping between the system inputs and outputs. From inverse problems to neural operators, all of these modeling strategies can be conceptualized as data-driven machinery to predict a system's response over a range of inputs. It is then natural to wonder how exactly these various strategies relate to each other, and whether they can be neatly taxonomized. Drawing from the philosophical literature on scientific models, we argue that many model types have a common structure, differing only in the assumed model class of the input-output relation they define. Connecting to philosophical ideas on mechanism, and arguing that data from physical systems arises from solutions to parsimonious differential equations, we propose that only certain models are capable of mechanism discovery, and thus generalization. Our analysis is intended to unite apparently disparate modeling strategies and provide insight into their appropriate use cases.

04.
arXiv (CS.LG) 2026-06-17

Geometry-Preserving Encoder/Decoder in Latent Generative Models

arXiv:2501.09876v4 Announce Type: replace-cross Abstract: Generative modeling aims to generate new data samples that resemble a given dataset. When using diffusion models for this task, one of the main challenges is solving the problem in the input space, which tends to be very high-dimensional. To address this, recent approaches solve diffusion models in the latent space through an encoder that maps from the data space to a lower-dimensional latent space, improving training efficiency and achieving state-of-the-art results. The variational autoencoder (VAE) is the most commonly used encoder/decoder framework in this domain, known for its ability to learn latent representations and generate data samples. In this paper, we introduce a novel encoder/decoder framework with theoretical properties distinct from those of the VAE, specifically designed to preserve the geometric structure of the data distribution. We demonstrate the significant advantages of this geometry-preserving encoder in the training process of both the encoder and decoder. Additionally, we provide theoretical results proving convergence of the training process, including convergence guarantees for encoder training, and results showing faster convergence of decoder training when using the geometry-preserving encoder.

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

TransitNet: A Compact Attention-Augmented Deep Learning Framework for Low-SNR Transit Blind Searches

arXiv:2606.18932v1 Announce Type: cross Abstract: Motivated by the observational incompleteness of intermediate-to-long-period Earth-size planets, we present TransitNet, a compact attention-augmented deep-learning framework for low-SNR transit blind searches. To enable realistic method development and objective threshold calibration under blind-search conditions, we develop a unified dataset construction, benchmarking, and threshold-selection framework. On recovery benchmarks constructed from unseen Kepler targets, TransitNet attains 95.2 percent accuracy in the challenging SNR range of 6 to 8 and outperforms both TLS and BLS, achieving ROC-AUC and PR-AP values of 0.974 and 0.982, respectively. In an injected Earth-size and sub-Earth-size transit recovery experiment, TransitNet achieves a recovery rate of 93.0 percent, substantially exceeding those of TLS (63.1 percent) and BLS (60.0 percent). In addition to detection, TransitNet provides attention-based estimates of transit windows and midpoints. On an independent evaluation set, 97.4 percent of injected transits are fully covered by the estimated transit window. Applied to real Kepler observations, the model successfully recovers all 34 selected confirmed Kepler planets, with a mean absolute transit midpoint error of 1.24 hours. The model combines a compact footprint of about 1.5 MB with high inference efficiency, yielding speed-ups of about 12 to 25 times relative to CPU-TLS and about 4 to 5 times relative to CPU-BLS. These results demonstrate that TransitNet provides an accurate, scalable, and computationally efficient framework for low-SNR transit blind searches in the tested regime and motivate its extension to longer-period Earth-size planet searches.

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

Towards Fully Automated Exam Grading: Fairness-Aware Recognition of Handwritten Answers with Foundation Models

Correcting handwritten exams by hand is time-consuming and error-prone, particularly for large cohorts, while fully digital exams tend to force a didactic narrowing towards closed question formats. A practical middle ground keeps paper-based, problem-oriented tasks but records the assessment-relevant answers as single capital letters in a table that a machine can read. The open question is whether this reading can be made accurate and, above all, fair enough for unsupervised grading. Earlier automated approaches reached only about 88%–91% recognition – too low – and failed on the cases that matter most: answers placed outside the cell, crossed out, or written in cursive. We show that general-purpose vision-language foundation models (VLMs), which interpret the page rather than match pixel templates, close this gap. On a benchmark of 61 anonymised exams (3141 answer positions) the best model reaches 98.4% accuracy, well above the previous baseline. Crucially, we centre the evaluation on fairness: we distinguish false negatives (a correct answer marked wrong, which disadvantages the student) from false positives, and a lightweight prompt that supplies the reference solution as context lowers the false-negative rate to 0.58%. Under an exemplary grading scheme only three of the 61 exams would be graded worse, all caught by a student self-review step. Fully automated, fairness-aware exam grading at scale is therefore defensible; we release the anonymised benchmark to support reproducibility.

07.
arXiv (CS.CL) 2026-06-16

Do LLMs Reliably Identify Correct Information Units in Aphasic Discourse?

Correct Information Units (CIUs) are central to discourse assessment in aphasia because they quantify communicative informativeness rather than linguistic form alone. However, CIU scoring is time intensive and requires trained raters. This study examined whether instruction-tuned large language models (LLMs) can reliably perform token-level CIU classification from aphasic discourse transcripts. Sixteen picture-description transcripts elicited with the Cat Rescue stimulus were annotated for CIU status according to Nicholas and Brookshire (1993). The sample spanned four severity strata: control, mild, moderate, and severe aphasia. Four publicly available instruction-tuned LLMs were benchmarked under zero-shot and two few-shot prompting conditions across five stratified random seeds. Performance was evaluated against consensus human labels using accuracy, precision, recall, F1, and Cohen's kappa. Zero-shot prompting was insufficient across models. In contrast, few-shot prompting yielded substantial gains and produced competitive performance for three viable models. Mean few-shot F1 scores ranged from 0.776 to 0.817 across Llama-3.1-8B, Qwen2.5-7B, and Mistral-7B, with no significant differences between fixed global and per-chunk local example selection. Phi-3-mini was unstable and did not yield reliable performance. Viable models showed high recall but lower precision, suggesting systematic over-classification of tokens as CIUs. Performance also varied by discourse severity, with the weakest results in more severe aphasia. Few-shot LLM prompting can support automated CIU identification without gradient-based task training, but agreement with human annotation remains insufficient for fully autonomous use. These findings support LLM-based CIU scoring as a promising human-in-the-loop component of discourse assessment systems.

08.
arXiv (CS.LG) 2026-06-12

Extracting Governing Equations from Latent Dynamics via Multi-View Contrastive Learning

arXiv:2606.13260v1 Announce Type: new Abstract: Identifying latent dynamical systems from noisy, high-dimensional measurements is a central problem at the intersection of representation learning, system identification, and scientific discovery. We present DYSCO, a multi-view temporal contrastive learning algorithm that jointly recovers latent trajectories and the governing dynamics from such observations, by leveraging multiple independent noisy views of the same underlying process to disentangle signal from noise. By parameterizing the dynamics in a structured functional basis, our framework further enables symbolic recovery of the governing equations within an affine gauge. We offer theoretical guarantees for strong identification up to an affine indeterminacy, extending prior identifiability results to the realistic setting of noisy nonlinear observations. Empirically, we demonstrate accurate recovery of both latent trajectories and flow fields across a diverse set of dynamical regimes (e.g., chaotic, oscillatory, and metastable) under both Gaussian and Poisson observation noise, the latter being particularly relevant for neural recordings.

09.
arXiv (CS.LG) 2026-06-11

Bypassing Prompt Guards in Production with Controlled-Release Prompting

arXiv:2510.01529v4 Announce Type: replace Abstract: Ball et al. recently established that prompt filtering for AI alignment faces a fundamental barrier: under standard cryptographic assumptions, no filter running significantly faster than the protected model can universally distinguish adversarial prompts from benign ones. We investigate whether this impossibility result translates to real-world vulnerabilities in deployed large language model (LLM) systems. We answer affirmatively by introducing controlled-release prompting, a practical instantiation of the theoretical framework that exploits the resource asymmetry between lightweight input filters and the main models they protect. Unlike the theoretical construction, our attack does not require model modification: it generates malicious prompts that are indecipherable by any bounded filter yet remain tractable to the target LLM. We find our attack to be successful on four major chat platforms (Google Gemini, DeepSeek Chat, xAI Grok, and Mistral Le Chat) where baseline methods fail. Additionally, we apply our attack to extract copyrighted data from Gemini. Finally, we provide a systematic evaluation of 14 open-weight prompt guard models, revealing that even reasoning-capable filters cannot reliably detect our attack without incurring prohibitive resource overhead.

10.
arXiv (CS.LG) 2026-06-19

Weighted Bayesian Conformal Prediction

arXiv:2604.06464v2 Announce Type: replace Abstract: Conformal prediction provides distribution-free prediction intervals with finite-sample coverage guarantees, and recent work by Snell \& Griffiths reframes it as Bayesian Quadrature (BQ-CP), yielding powerful data-conditional guarantees via Dirichlet posteriors over thresholds. However, BQ-CP fundamentally requires the i.i.d. assumption. Meanwhile, weighted conformal prediction handles distribution shift via importance weights but remains frequentist, producing only point-estimate thresholds. We propose Weighted Bayesian Conformal Prediction (WBCP), which generalizes BQ-CP to arbitrary importance-weighted settings by replacing the uniform Dirichlet $\Dir(1,\ldots,1)$ with a weighted Dirichlet $\Dir(\neff \cdot \tilde{w}_1, \ldots, \neff \cdot \tilde{w}_n)$, where $\neff$ is Kish's effective sample size. We prove four theoretical results: (1)~$\neff$ is the unique concentration parameter matching frequentist and Bayesian variances; (2)~posterior standard deviation decays as $O(1/\sqrt{\neff})$; (3)~BQ-CP's stochastic dominance guarantee extends to per-weight-profile data-conditional guarantees; (4)~the HPD threshold provides $O(1/\sqrt{\neff})$ improvement in conditional coverage. We instantiate WBCP for spatial prediction as Geographical BQ-CP, where kernel-based spatial weights yield per-location posteriors with interpretable diagnostics. Experiments on synthetic and real-world spatial datasets demonstrate that WBCP maintains coverage guarantees while providing substantially richer uncertainty information.

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

Pre-Training for Simulation-Based Science: A Study on Jet Foundation Model Training Objectives

arXiv:2606.14870v1 Announce Type: cross Abstract: Foundation models (FMs) trained on large datasets and fine-tuned on downstream tasks have emerged as a powerful paradigm in AI for science. Industrial FMs are typically trained using self-supervision with masking due to the lack of labels. In many scientific domains, accurate simulations are plentiful and facilitate large, labeled datasets. This opens up new possibilities for pre-training. We present a systematic comparison of pre-training methods using the OmniLearned High Energy Physics FM framework. We test supervised classification, flow-matching generation, and self-supervised masked particle modeling. All models are pre-trained on the JetClass dataset and fine-tuned on two representative downstream tasks, top jet classification and JetNet conditional generation. Among other observations, for classification tasks, we find that pure classifier pre-training is optimal when downstream labels and model capacity are plentiful, but combining it with self-supervised masked particle modeling (MPM) is uniquely powerful in the low-finetuning label regime. Flow matching-based generative pre-training seems to provide little benefit for downstream classification, and interestingly, for downstream generation, we find that flow matching must be in the pre-training objective to see a significant finetuning advantage, hinting at the orthogonality of classification and generation tasks. That is, for a model to transfer to both generative and classification downstream tasks, it must be pre-trained on both. This study provides a template for controlled scaling analysis of pre-training objectives for foundation models in simulation-based sciences.

12.
arXiv (CS.LG) 2026-06-19

Evaluating deep learning models for fault diagnosis of a rotating machinery with epistemic and aleatoric uncertainty

arXiv:2412.18980v2 Announce Type: replace Abstract: Uncertainty-aware deep learning (DL) models recently gained attention in fault diagnosis as a way to promote the reliable detection of faults when out-of-distribution (OOD) data arise from unseen faults (epistemic uncertainty) or the presence of noise (aleatoric uncertainty). In this paper, we present the first comprehensive comparative study of state-of-the-art uncertainty-aware DL architectures for fault diagnosis in rotating machinery, where different scenarios affected by epistemic uncertainty and different types of aleatoric uncertainty are investigated. The selected architectures include sampling by dropout, Bayesian neural networks, and deep ensembles. Moreover, to distinguish between in-distribution and OOD data in the different scenarios two uncertainty thresholds, one of which is introduced in this paper, are alternatively applied. Our empirical findings offer guidance to practitioners and researchers who have to deploy real-world uncertainty-aware fault diagnosis systems. In particular, they reveal that, in the presence of epistemic uncertainty, all DL models are capable of effectively detecting, on average, a substantial portion of OOD data across all the scenarios. However, deep ensemble models show superior performance, independently of the uncertainty threshold used for discrimination. In the presence of aleatoric uncertainty, the noise level plays an important role. Specifically, low noise levels hinder the models' ability to effectively detect OOD data. Even in this case, however, deep ensemble models exhibit a milder degradation in performance, dominating the others. These achievements, combined with their shorter inference time, make deep ensemble architectures the preferred choice.

13.
medRxiv (Medicine) 2026-06-18

Excess mortality in Germany during 2020-2023: A descriptive age-stratified analysis

Authors:

This study investigates excess mortality in Germany in the years from 2020 to 2023 and its temporal alignment with reported COVID-19 deaths. The analysis uses annual and weekly all-cause mortality data and linear baseline trends derived from pre-pandemic years. Possible effects of demographic and population changes on baseline trends were also examined. Excess mortality was analysed over time and across age groups. Excess mortality was observed in all investigated years, rising from 2020 to its highest value in 2022. In absolute terms, the age group [≥]80 years accounted for the largest proportion of excess deaths throughout the study period. After 2021, elevated mortality relative to baseline was also observed in younger age groups down to 15 years of age, although absolute numbers remained substantially lower than in older groups. No evidence of excess mortality was observed for individuals younger than 15 years. Periods of excess mortality were temporally aligned with waves of reported COVID-19 deaths. In 2020, cumulative excess mortality after calendar week 11 closely matched reported COVID-19 deaths (43 876 vs. 41 835 deaths). Weekly excess mortality, reported COVID-19 deaths and wastewater viral load, when available showed strong temporal synchrony, although excess mortality increasingly exceeded reported COVID-19 deaths during later pandemic waves. Temporal patterns differed from the typical seasonal mortality peaks commonly associated with influenza epidemics during the early months of the year. In 2023, excess mortality declined substantially, possibly indicating a return to mortality levels before the emergence of SARS-CoV-2.

14.
arXiv (CS.CL) 2026-06-15

Did You Forget What I Asked? Prospective Memory Failures in Large Language Models

Authors:

Large language models often fail to satisfy formatting instructions when they must simultaneously perform demanding tasks. We study this behaviour through a prospective memory inspired lens from cognitive psychology, using a controlled paradigm that combines verifiable formatting constraints with benchmark tasks of increasing complexity. Across three model families and over 8,000 prompts, compliance drops by 2-21% under concurrent task load. Vulnerability is highly type-dependent: terminal constraints (requiring action at the response boundary) degrade most, with drops up to 50%, while avoidance constraints remain comparatively robust. A salience-enhanced format (explicit instruction framing plus a trailing reminder) recovers much of the lost compliance, restoring performance to 90-100% in many settings. Interference is bidirectional: formatting constraints can also reduce task accuracy, with one model's GSM8K accuracy dropping from 93% to 27%. In additional stacking experiments, joint compliance declines sharply as constraints accumulate. All results use deterministic programmatic checkers without an LLM-as-judge component on publicly available datasets.

15.
arXiv (CS.LG) 2026-06-19

Minimal Filling Architectures of Polynomial Neural Networks: Counterexamples, Frontier Search, and Defects

arXiv:2605.09609v2 Announce Type: replace Abstract: We provide counterexamples to the unimodal minimal filling architecture conjecture for polynomial neural networks (PNNs) with power activation functions. Fixing the input and output widths, the conjecture states that any minimal filling architecture has unimodal widths for the hidden layers. We found counterexamples via a frontier search, recursive dimension bounds on neurovarieties, and symbolic computation. Notably, several subarchitectures of our main example exhibit large defect, in contrast with the predominantly small-defect behavior observed in prior literature.

16.
arXiv (CS.CV) 2026-06-16

Efficient Flow Matching using Latent Variables

Flow matching models have shown great potential in image generation tasks among probabilistic generative models. However, most flow matching models in the literature do not explicitly utilize the underlying clustering structure in the target data when learning the flow from a simple source distribution like the standard Gaussian. This leads to inefficient learning, especially for many high-dimensional real-world datasets, which often reside in a low-dimensional manifold. To this end, we present $\texttt{Latent-CFM}$, which provides efficient training strategies by conditioning on the features extracted from data using pretrained deep latent variable models. Through experiments on synthetic data from multi-modal distributions and widely used image benchmark datasets, we show that $\texttt{Latent-CFM}$ exhibits improved generation quality with significantly less training and computation than state-of-the-art flow matching models by adopting pretrained lightweight latent variable models. Beyond natural images, we consider generative modeling of spatial fields stemming from physical processes. Using a 2d Darcy flow dataset, we demonstrate that our approach generates more physically accurate samples than competing approaches. In addition, through latent space analysis, we demonstrate that our approach can be used for conditional image generation conditioned on latent features, which adds interpretability to the generation process.

17.
arXiv (quant-ph) 2026-06-17

Quantum statistical functions

Authors:

arXiv:2602.05821v2 Announce Type: replace Abstract: Statistical functions such as the moment-generating, characteristic, cumulant-generating, and second characteristic functions are standard tools in classical statistics and probability theory. They provide a systematic means to analyze the statistical properties of a system and find applications in diverse fields. While these functions are ubiquitous in classical theory, a quantum counterpart has remained underdeveloped because of the noncommutativity of operators. The absence of such a framework has obscured the connections between statistical quantities and the nonclassical features of quantum mechanics. Here, we construct a framework for quantum statistical functions that addresses these limitations and unifies the languages of quantum statistics. We show that the functions reproduce standard statistical quantities such as expectation values, variance, and covariance upon differentiation. By extending the framework to include pre- and post-selection, we define conditional functions that generate conditional statistical quantities, including the weak value and the weak variance. We further show that multivariable functions, defined with specific operator orderings, correspond to the Kirkwood–Dirac, Margenau–Hill, and Wigner distributions. By generalizing Bochner's theorem within the theory of compactly supported distributions, we obtain a criterion that separates classical statistics from quantum statistics, linking the failure of positive definiteness of the multivariable function to the emergence of quasiprobability. As an application, we import the classical method of moments and generalized method of moments into quantum estimation, introducing quantum estimators that exploit the proposed functions. Our framework reproduces quantum statistical quantities and incorporates the nonclassical features of quasiprobability, providing a basis for further study of quantum statistics.

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

Clinically Aligned Geometry Constraints for Robust IVUS Vessel Boundary Segmentation

Intravascular ultrasound (IVUS) lumen and external elastic membrane (EEM) segmentation is important for quantitative coronary plaque burden assessment. Errors in lumen or EEM delineation directly propagate to plaque area, plaque burden and geometric measurements. However, standard methods prioritising overlap scores often suffer from boundary drift and topology errors, leading to inaccurate clinical measurements. We present GeoCat, a geometry-consistent network that processes 5-frame IVUS clips using dual Cartesian-polar encoders with cross-domain attention and temporal fusion. A differentiable geometry consistency loss directly supervises clinically relevant descriptors including diameters, orientations, and cross-sectional areas. The model is trained on 12,242 annotated frames from 146 patients acquired with two commercial IVUS systems. We evaluate performance using both segmentation accuracy and plaque-relevant clinical metrics, including Dice/IoU, boundary measures(95HD (mm), ASSD), topology violation rate, and clinical geometry errors (dmax/dmin, angles, and areas). On our dataset, GeoCat achieves a Dice of 0.93, reduces 95HD to 0.14 mm, and lowers topology violations to 1.0%. Importantly, it significantly improves geometric fidelity, yielding diameter errors of 0.13-0.16 mm and angular errors of ~8 degrees, supporting reliable plaque burden quantification.

19.
arXiv (CS.LG) 2026-06-18

Provable quantum speedups for computing persistence in topological data analysis

arXiv:2410.21258v2 Announce Type: replace-cross Abstract: Topological data analysis (TDA) aims to extract noise-robust features from a data set by examining the number and persistence of holes in its topology. We provide an efficient quantum algorithm for a computational problem closely related to a core task in TDA – determining whether a given hole persists across different length scales. Further, we prove the problem itself is $\mathsf{BQP}_1$-hard, implying that a classical solution is extremely unlikely; this stands in contrast to all previous quantum approaches to TDA, where the problems were also intractable for quantum computers, or where a rigorous proof of classical hardness still remains open. This result implies an {exponential} quantum speedup for this problem under standard complexity-theoretic assumptions. Our approach relies on encoding the persistence of a hole in a variant of the guided sparse Hamiltonian problem, where the guiding state is constructed from a harmonic representative of the hole.

20.
arXiv (CS.LG) 2026-06-12

Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design

arXiv:2601.09693v3 Announce Type: replace Abstract: Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for predefined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves competitive zero-shot virtual screening performance, substantially outperforms existing methods on a challenging target fishing task, and demonstrates state-of-the-art ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

21.
arXiv (CS.LG) 2026-06-19

Activation- and Influence-Aware Ranks (AIR): Function-Preserving SVD Compression for LLMs

arXiv:2606.19993v1 Announce Type: new Abstract: We present Activation- and Influence-Aware Ranks (AIR), an SVD-based LLM compression framework that guides each weight matrix's low-rank approximation with a backward-signal influence metric. Starting from the activation-aware optimum of SVD-LLM(W), AIR runs a single closed-form alternating least squares (ALS) sweep that integrates influence element-wise under a monotone-descent guarantee. AIR is layer-local and composes orthogonally with end-to-end methods: alone it exceeds ACIP, and AIR+LoRA outperforms it further. AIR improves perplexity over SVD-LLM(W) by >18% at

22.
arXiv (CS.LG) 2026-06-18

Modeling Doppler Shifts in Radial-Velocity Data with Deep Learning toward Earth-mass Exoplanet Detection

arXiv:2606.18464v1 Announce Type: cross Abstract: Detecting the tiny Doppler shifts induced by Earth-mass planets in stellar radial-velocity measurements remains extremely challenging due to stellar activity. Many deep-learning methods performing well on simulated data remain difficult to apply reliably on real stellar spectra. The aim of this work is to develop a deep-learning framework that generalizes to real, unseen spectra and improves the detectability of Earth-mass planets in radial-velocity data. We train artificial neural networks on HARPS-N solar spectra with injected planetary signals, using physics-motivated spectral representations based on flux and line-formation temperature, together with their velocity gradients. Two training strategies are explored: hold-out testing and cross-validation. Model robustness is enhanced through genetic-algorithm-based hyperparameter optimization, and predictive uncertainty is quantified using Monte Carlo dropout. Our most precise neural network model reliably retrieves, under the cross-validation strategy, the amplitudes, phases, and orbital periods of planetary signals with amplitudes greater than or equal to 25 cm/s and periods between 10 and 550 days. In addition, in all cases tested here, the successfully recovered signals correspond to the most significant peaks in the periodograms of the Doppler-shift predictions. Temperature-based spectral-shell representations consistently outperform flux-based shells. We also release doppleriann, a Python package implementing the proposed framework. Our results demonstrate that combining physically motivated spectral representations with deep learning provides a promising pathway toward the detection of Earth-mass planets in radial-velocity data from real observations, supported by a modeling framework that is both physically grounded and statistically rigorous, incorporating uncertainty quantification and optimized training strategies.

23.
arXiv (CS.LG) 2026-06-16

Design and Scheduling of an AI-based Queueing System

arXiv:2406.06855v3 Announce Type: replace-cross Abstract: To leverage prediction models to make optimal scheduling decisions in service systems, we must understand how predictive errors impact congestion due to externalities on the delay of other jobs. Motivated by applications where prediction models interact with human servers (e.g., content moderation), we consider a large queueing system comprising of many single server queues where the class of a job is estimated using a prediction model. By characterizing the impact of mispredictions on congestion cost in heavy traffic, we design an index-based policy that incorporates the predicted class information in a near-optimal manner. Our theoretical results guide the design of predictive models by providing a simple model selection procedure with downstream queueing performance as a central concern, and offer novel insights on how to design queueing systems with AI-based triage. We illustrate our framework on a content moderation task based on real online comments, where we construct toxicity classifiers by finetuning large language models.

24.
arXiv (quant-ph) 2026-06-17

Learning Arbitrary Lindbladians with Quantum Error Correction

arXiv:2606.18188v1 Announce Type: new Abstract: We study ansatz-free Lindbladian learning, the problem of reconstructing the generator of an open quantum system without prior knowledge of its Hamiltonian or dissipator structures. This problem exhibits two distinct information-theoretic precision limits: Hamiltonian components unmasked by dissipation are Heisenberg-limited, while the remaining Lindbladian components are subject to the quadratically worse standard quantum limit. Existing approaches that attain these optimal scalings strongly rely on pre-specified structure of interaction and noise, leaving the ansatz-free setting an open problem. In this work, we present the first standard-quantum-limited algorithm for learning arbitrary sparse Lindbladians. Under an additional physically motivated regularity condition, our framework also learns the Hamiltonian component disjoint from the dissipator at the Heisenberg limit, without prior knowledge of either the Hamiltonian or dissipator supports. Our main technical ingredient is a recursive random stabilizer-code construction that suppresses the strongest Lindbladian terms while preserving sensitivity to weaker unknown ones. These results establish a scalable framework for characterizing unknown open quantum systems, with quantum error correction serving as a key learning primitive.

25.
arXiv (CS.CL) 2026-06-16

Benchmarking LLM Agents on Meta-Analysis Articles from Nature Portfolio

Meta-analysis is a demanding form of evidence synthesis that combines literature retrieval, PI/ECO-guided study selection, and statistical aggregation. Its structured, verifiable workflow makes it an ideal substrate for evaluating systematic scientific reasoning, yet existing benchmarks lack ground truth across the full retrieval-screening-synthesis pipeline. We introduce MetaSyn, a dataset of 442 expert-curated meta-analyses from Nature Portfolio journals. Each entry pairs a research question with PI/ECO criteria, a retrieval corpus of 140k PubMed articles, verified positive studies, hard negatives that are topically similar but PI/ECO-ineligible, and complete search strategies and date bounds. Benchmarking twelve pipeline configurations (nine RAG variants and a protocol-driven agent) reveals a critical screening bottleneck: despite a retrieval ceiling of 90.9% recall at K=200, no system recovers more than 52.7% of ground-truth included literature. Current LLMs fail to reliably separate eligible studies from PI/ECO-failing distractors in pools of comparable topical relevance. Stage-attributed metrics capture where systems succeed and fail; a single end-to-end score does not.