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01.
arXiv (CS.LG) 2026-06-18

Sequential Kernel-based Conditional Independence Testing via Adaptive Betting

arXiv:2606.18993v1 Announce Type: cross Abstract: Testing conditional independence is fundamental yet intrinsically difficult: without additional assumptions, Type I error control is impossible in general. The "Model-X'' paradigm addresses this difficulty by assuming exact knowledge of a relevant conditional distribution. While small deviations from this assumption can sometimes be tolerated in classical one-shot testing, existing sequential conditional independence tests typically require the Model-X conditional to be known exactly, making them fragile when it must instead be estimated. We propose a new approach that is substantially more robust to such estimation error. Our method applies testing-by-betting to an adaptively optimized Kernel Conditional Independence statistic, together with a normalization scheme and a truncate-and-shift calibration strategy. These modifications greatly reduce Type I error inflation while preserving high power across high-dimensional synthetic benchmarks and real-world fairness tasks, outperforming existing sequential Model-X approaches. Code is available at https://github.com/he-zh/SKCI.

02.
arXiv (quant-ph) 2026-06-11

Locally Acting Grover Mixers for Constraint-Preserving QAOA

arXiv:2606.11530v1 Announce Type: new Abstract: The Grover mixer quantum alternating operator ansatz (GM-QAOA) employs the Grover mixer to confine the quantum evolution to the feasible subspace defined by the problem. Its mixing unitary, however, requires a global multi-controlled phase-shift gate acting on all qubits, resulting in substantial circuit overhead on near-term quantum devices. In this work, we propose locally acting Grover mixers tailored to initial states that admit a product structure over disjoint qubit subsystems, which may be obtained by encoding only a subset of problem constraints into the initial state preparation. The proposed method preserves the search space defined by the initial state while significantly lowering implementation cost, as the global multi-controlled phase-shift gate is replaced with local operations on disjoint subsystems. Numerical simulations on the exact-cover problem and the traveling salesman problem (TSP) demonstrate that the proposed method achieves convergence behavior comparable to that of the original GM-QAOA, while using shallower circuits with fewer gates. We further compare two constraint encoding strategies for the TSP, encoding only a subset of constraints versus all constraints into the initial state preparation, and show that the former combined with the proposed mixer yields markedly more compact circuits at the point where comparable solution quality is achieved.

03.
arXiv (CS.CL) 2026-06-15

SuperThoughts: Reasoning Tokens in Superposition

Long Chain-of-Thought (CoT) reasoning improves LLM problem-solving but is computationally expensive due to sequential token generation. While recent works explore reasoning in continuous latent spaces to bypass discrete token generation, they often struggle with training stability and fail to scale to complex, long-horizon tasks due to lack of supervision signal. We propose SuperThoughts, which compresses pairs of consecutive CoT tokens into single latent representations and decodes two tokens per step via a lightweight Multi-Token Prediction (MTP) module. This preserves discrete token supervision at training time while doubling throughput at inference time. We finetune Qwen2.5-Math-1.5B-Instruct, Qwen2.5-Math-7B-Instruct, Qwen2.5-Math-14B-Instruct, and evaluate on MATH500, AMC, OlympiadBench, and GPQA-Diamond. With a confidence-based adaptive mechanism that falls back to standard decoding when uncertain, SuperThoughts achieves $\sim$20–30\% CoT length reduction while maintaining accuracy with minimal degradation (1-2 points accuracy drop on most tasks).

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

CareTransition-Audit: A Benchmark to Audit Discharge Summaries for Efficient Care Transitions

arXiv:2604.05435v2 Announce Type: replace Abstract: Incomplete or inconsistent discharge documentation drives care fragmentation and avoidable readmissions. Despite its critical role in patient safety, auditing discharge summaries relies on manual review and does not scale. We propose an automated framework for auditing discharge summaries using large language models (LLMs). Our approach operationalizes the DISCHARGED framework into a checklist of 46 questions. Using 50 summaries from the MIMIC-IV database, with clinician ground-truth labels, we benchmark 11 LLMs. Model-assessed mean documentation completeness ranges from 54.9% to 74.2%, and the best-performing models achieve a Cohen's kappa values around 0.5 against clinician labels, indicating moderate agreement. All models struggle to identify ambiguous documentation (Unclear), highlighting a key gap in current automated auditing. This work provides a clinician-validated benchmark and zero-shot baselines for systematic quality improvement in clinical documentation.

05.
arXiv (CS.LG) 2026-06-16

Surrogate-Assisted Framework for SI-Compliant Interconnect Design Optimization Using the Earth Mover's Distance

arXiv:2606.15234v1 Announce Type: cross Abstract: This work presents a deterministic, machine-assisted framework for SI-compliant PCB design based on the Earth Mover's Distance (EMD). In contrast to conventional surrogate-based optimization methods that rely on iterative black-box search procedures, the proposed approach follows an interpretable, sequential evaluation strategy. Neural surrogate models are first used to efficiently predict waveform describing features from topology-dependent design parameters. A decision tree then acts as a physically motivated quality gate that identifies SI-compliant waveforms according to predefined SI criteria. Within the resulting valid solution space, the Earth Mover's Distance is employed as a similarity metric to rank candidate designs according to their proximity to an ideal reference signal. This enables not only the deterministic identification of admissible parameter regions but also a transparent prioritization of physically superior solutions without inverse modeling or stochastic search procedures. The methodology is demonstrated using a large-scale set of simulated DDR3 fly-by waveforms. By combining surrogate prediction, interpretable classification, and EMD-based waveform evaluation, the framework provides an explainable and computationally efficient alternative to conventional optimization strategies for supporting PCB development with AI-based methods.

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

The Theory of Mind Utility: Formal Specification of a Mentalizing Mechanism

arXiv:2606.12721v1 Announce Type: new Abstract: Inferring others' beliefs requires more than reading surface signals; it requires tracking who told them what, in what order, and how credibly. The Theory of Mind Utility (ToM-U) formalizes this epistemic state inference problem at the computational level of analysis, specifying what mentalizing computes and why without commitment to algorithmic or neural implementation. ToM-U achieves this by constructing Local Epistemic World Models (LEWMs) – directed typed graphs that represent agents, state nodes, and the epistemic relationships among them – and evaluating discrete candidate LEWMs against observed behavior until one achieves sufficient confidence. Five formal definitions specify the LEWM structure, agent node properties including ordered information access history, a bounded proliferation mechanism for recursive mentalizing, three inference procedures, and a residue function that captures the structured trace left by failed mentalizing attempts. ToM-U differs from Bayesian Theory of Mind and adjacent formal accounts, which presuppose rather than derive belief states, and from simulation theory and theory-theory, which lack a formal apparatus for epistemic state inference. The architecture generates directional, falsifiable predictions about mentalizing failure that follow from structural properties of the model rather than auxiliary assumptions, and positions ToM-U as a domain-agnostic mechanism upstream of goal inference and other downstream social cognitive processes.

07.
arXiv (quant-ph) 2026-06-17

Optimal Calibration of Quantum Network Links

arXiv:2606.18167v1 Announce Type: new Abstract: The reliable distribution of entanglement is essential for the effective operation of quantum networks. Due to fundamental differences between quantum and classical communication systems, it is necessary to develop specialised algorithms and protocols that also account for quantum-specific constraints. In this work, we focus on the issue of recalibration. As suggested by recent experimental studies, the process of local entanglement generation in a quantum link degrades over time due to environmental changes that have to be estimated and compensated via a calibration operation, during which the link is not available. Therefore, in such a quantum network, every link alternates between an activation period, during which it operates normally, and a calibration period, during which it cannot participate in the end-to-end entanglement distribution, thereby creating a trade-off between link quality (the fidelity of generated pairs, which decays during activation) and availability (the fraction of time the link is usable, which calibration reduces). We develop analytically a protocol for optimally assigning activation periods to each link in linear quantum repeater chains, subject to any general end-to-end fidelity requirements and local initial fidelity thresholds. Building on this foundation, we extend to general quantum networks, where multiple paths may cross at common links, proposing a heuristic approach evaluated in simulations and compared with a benchmark, numerical approach, and theoretical bounds.

08.
arXiv (math.PR) 2026-06-11

Hierarchical Random Measures without Tables

arXiv:2505.02653v2 Announce Type: replace-cross Abstract: The hierarchical Dirichlet process is the cornerstone of Bayesian nonparametric multilevel models. Its generative model can be described through a set of latent variables, commonly referred to as tables within the popular restaurant franchise metaphor. The latent tables simplify the expression of the posterior and allow for the implementation of Gibbs sampling algorithms to approximately draw posterior samples. However, managing their assignments can become computationally expensive, especially as the size of the dataset and the number of levels increase. In this work, we identify a prior for the concentration parameter of the hierarchical Dirichlet process that (i) induces a quasi-conjugate posterior distribution, and (ii) removes the need for tables, leading to more interpretable expressions for the posterior, with both a scalable and an exact algorithm to sample from it. Remarkably, this construction extends beyond the Dirichlet process, leading to a new framework for defining normalized hierarchical random measures and a new class of algorithms to sample from their posteriors. The key analytical tool is the independence of multivariate increments, that is, their representation as completely random vectors.

09.
arXiv (CS.AI) 2026-06-19

Denoising Implicit Feedback for Cold-start Recommendation

arXiv:2606.19658v1 Announce Type: new Abstract: Implicit feedback is widely used in recommender systems due to its accessibility and generality, yet it usually presents noisy samples (e.g., clickbait, position bias). Meanwhile, recommenders inevitably face the item cold-start problem due to the continuous influx of new items. We identify that cold items are more prone to noisy samples due to the aforementioned factors, and researchers often overlook the significance of denoising implicit feedback for cold items. Previous denoising studies usually identify noisy samples based on heuristic patterns, such as higher loss values, and mitigate noise through sample selection or re-weighting. However, these methods have limited adaptability and are ineffective in cold-start scenarios. To achieve denoising implicit feedback for cold-start recommendation, we propose a model-agnostic denoising method called DIF. First, user preferences for content remain stable, which allows us to infer pseudo-labels indicating whether a user is interested in a cold item through content-similar warm items. Furthermore, to improve pseudo-label accuracy, we model the confidence of pseudo-labels based on the content similarity between the cold item and warm items, and then aggregate multiple pseudo-labels for each sample. Finally, we explicitly estimate the uncertainty of the noisy sample label by considering its relative entropy and the cold-start status of the item, which adaptively guides the role of pseudo-labels to correct the noisy labels at the sample level. DIF's superiority is supported by both theoretical justification and extensive experiments on real-world datasets. The method has been deployed on a billion-user scale short video application Kuaishou and has significantly improved various commercial metrics within cold-start scenarios.

11.
arXiv (math.PR) 2026-06-16

Logarithmic Large Deviations for Heavy-Tailed Sums

arXiv:2606.16487v1 Announce Type: new Abstract: We establish logarithmic large-deviation bounds for sums of independent nonnegative random variables with regularly varying tails. The normalization is chosen at the extreme-value scale and the speed is $\log n$. In contrast with Cramér's theorem, the resulting rate function is determined only by the tail index. The proof transfers a maximum large-deviation principle to sums in the one-big-jump region.

12.
arXiv (CS.LG) 2026-06-11

Anatomy of Post-Training: Using Interpretability to Characterize Data and Shape the Learning Signal

arXiv:2606.12360v1 Announce Type: new Abstract: Language-model post-training is the main stage at which model behavior is shaped, yet it still largely involves optimization of scalar rewards that summarize diverse desiderata. This abstraction gives practitioners little visibility into what their data actually teaches models, allowing spurious correlations to be learned by a model and inducing undesirable behaviors such as over-stylization and sycophancy. To address this problem, we ask: can we inspect a preference dataset before optimization and decide, at the level of concepts, which behaviors a model should be allowed to learn? Motivated by this, we introduce a data-centric post-training pipeline that uses interpretability protocols to develop statistical hypotheses for the latent concepts separating preferred from dispreferred generations, making them explicit for fine-grained user feedback. Building on this view, we unify several interpretability-based training protocols as ways of shaping rewards via feature or data interventions. Empirically, we show that our pipeline diagnoses undesirable signals in existing preference data, mitigates off-target learning, and can also help amplify or shape desired properties such as safeguards and model personality. More broadly, our results suggest that interpretability can turn post-training from optimizing opaque proxy rewards into a process of auditing and sculpting the learning signal itself.

13.
arXiv (CS.LG) 2026-06-15

Detecting Lookahead Bias in LLM Forecasts

arXiv:2512.23847v2 Announce Type: replace-cross Abstract: We develop a statistical procedure to detect lookahead bias in economic forecasts generated by large language models (LLMs). Using a date-only recall query for a firm-date pair, we estimate the probability that the LLM has internalized information about the realized outcome, a statistic we term Lookahead Propensity (LAP). LAP is materially positive throughout the in-sample period and collapses essentially to zero right after the training-data cutoff. We show that a positive interaction between LAP and the LLM forecast in an accuracy regression indicates lookahead-bias contamination, and apply the test to two forecasting tasks: news headlines predicting stock returns and earnings call transcripts predicting capital expenditures. In both applications, the LLM forecast's predictive power is amplified on high-LAP firm-date pairs, and the interaction loses significance on post-training-cutoff samples. Our test provides a cost-efficient, diagnostic tool for assessing the validity and reliability of LLM-generated forecasts.

14.
arXiv (CS.CV) 2026-06-17

Partial Ring Scan: Revisiting Scan Order in Vision State Space Models

State Space Models (SSMs) have emerged as efficient alternatives to attention for vision tasks, offering lineartime sequence processing with competitive accuracy. Vision SSMs, however, require serializing 2D images into 1D token sequences along a predefined scan order, a factor often overlooked. We show that scan order critically affects performance by altering spatial adjacency, fracturing object continuity, and amplifying degradation under geometric transformations such as rotation. We present Partial RIng Scan Mamba (PRISMamba), a rotation-robust traversal that partitions an image into concentric rings, performs order-agnostic aggregation within each ring, and propagates context across rings through a set of short radial SSMs. Efficiency is further improved via partial channel filtering, which routes only the most informative channels through the recurrent ring pathway while keeping the rest on a lightweight residual branch. On ImageNet-1K, PRISMamba achieves 84.5% Top-1 with 3.9G FLOPs and 3,054 img/s on A100, outperforming VMamba in both accuracy and throughput while requiring fewer FLOPs. It also maintains performance under rotation, whereas fixed-path scans drop by 1~2%. These results highlight scan-order design, together with channel filtering, as a crucial, underexplored factor for accuracy, efficiency, and rotation robustness in Vision SSMs. Code will be released upon acceptance.

15.
arXiv (CS.AI) 2026-06-11

Model-Based and Data-Driven Hierarchical Control and Topology Co-Design for Robust Networked Systems

arXiv:2606.11596v1 Announce Type: cross Abstract: In this paper, we consider a class of networked systems comprising an interconnected set of linear subsystems, disturbance inputs, and performance outputs. Using dissipativity theory, we first propose a model-based hierarchical control design strategy to ensure the closed-loop networked system is dissipative from its disturbance inputs to performance outputs. This involves designing local controllers for each subsystem to enforce local dissipativity guarantees, which are then exploited to co-design distributed global controllers and the interconnection topology to enforce global dissipativity guarantees while optimizing interconnection topology costs. The overall design process requires only solving a sequence of linear matrix inequality (LMI) problems, thereby retaining compositionality and decentralizability while avoiding non-convex, iterative design processes that are inefficient and centralized. This model-based hierarchical control design strategy assumes the knowledge of the subsystem dynamics, which may not hold in many real-world networked systems. Motivated by this, we also propose a data-driven hierarchical control design strategy that assumes only the availability of rich input-state-output trajectory data from the subsystems. The proposed data-driven design process assumes that the unknown disturbances affecting the subsystem dynamics are bounded by a quadratic matrix inequality (relaxing conventional bounds) and accounts for this by using the matrix S-lemma. Finally, the effectiveness of the proposed model-based and data-driven hierarchical control designs is illustrated for a networked system representing a DC microgrid, with the aim of enforcing robust (dissipative) voltage regulation and current sharing.

16.
arXiv (CS.CV) 2026-06-17

A geometric and deep learning reproducible pipeline for monitoring floating anthropogenic debris in urban rivers using in situ cameras

The proliferation of floating anthropogenic debris in rivers has emerged as a pressing environmental concern, exerting a detrimental influence on biodiversity, water quality, and human activities such as navigation and recreation. The present study proposes a novel methodological framework for the monitoring the aforementioned waste, utilising fixed, in-situ cameras. This study provides two key contributions: (i) the continuous quantification and monitoring of floating debris using deep learning and (ii) the identification of the most suitable deep learning model in terms of accuracy and inference speed under complex environmental conditions. These models are tested in a range of environmental conditions and learning configurations, including experiments on biases related to data leakage. Furthermore, a geometric model is implemented to estimate the actual size of detected objects from a 2D image. This model takes advantage of both intrinsic and extrinsic characteristics of the camera. The findings of this study underscore the significance of the dataset constitution protocol, particularly with respect to the integration of negative images and the consideration of temporal leakage. In conclusion, the feasibility of metric object estimation using projective geometry coupled with regression corrections is demonstrated. This approach paves the way for the development of robust, low-cost, automated monitoring systems for urban aquatic environments.

17.
arXiv (CS.CL) 2026-06-18

Beyond Tokenization: Direct Timestep Embedding and Contrastive Alignment for Time-Series Question Answering

Recent advances in large language models (LLMs) have given rise to time-series question answering (TSQA), which formulates time-series analysis as natural-language question answering. However, directly feeding raw numerical series into LLMs suffers from a tokenization bottleneck: Byte Pair Encoding fragments continuous values into unstable tokens whose embeddings lack meaningful metric structure, resulting in the loss of magnitude, scale, and trend information. Prior methods use patch-based encoders that split the series into fixed windows, locking in one granularity that breaks patterns and hides exact timesteps, through a separate module that rarely transfers across datasets with different lengths or sampling rates. To address this challenge, we propose CADE (Contrastive Alignment with Direct Embedding), a novel framework for TSQA built upon two key components: direct timestep embedding and semantic alignment. The proposed framework maps each timestep directly into the LLM embedding space through a point-wise linear encoder and MLP projector, preserving exact index-level access while eliminating the need for patching and padding. To further bridge the semantic gap between time-series and language representations, we introduce a novel one-directional supervised contrastive loss that aligns time-series embeddings with frozen class-name text anchors. Experimental results on the public Time-MQA benchmark demonstrate that our framework consistently improves performance across six TSQA tasks, outperforming both open-source and proprietary LLM baselines.

18.
medRxiv (Medicine) 2026-06-15

High Demand, Low Possession: Dilemmas and Strategies for Research Capability Cultivation in Clinical Medicine Postgraduates

Most previous studies have examined medical postgraduate research training from a single dimension, lacking a full-chain analysis that integrates capability demand, actual possession, obstacles, and output. Consequently, the measurement of capability gaps and the analysis of underlying training model deficiencies remain insufficient. To address this gap, we administered a self-designed multidimensional questionnaire to 86 clinical medicine postgraduates at a medical school, covering research cognition, interest, capability demand and possession, participation pathways, difficulties, and outputs. The aim was to systematically characterize the current situation, identify problems, and propose optimization strategies. Over 90% of participants expressed interest in research, yet only 1.16% self-rated as very knowledgeable. The largest demand-possess gap was for writing and publication (86.05% vs. 16.28%), followed by independent research capability (75.58% vs. 11.63%). A total of 59.30% cited lack of foundational knowledge, making experiments very difficult, as the greatest challenge, and 66.28% had no research achievements. The primary source of research topics was supervisor assignment (54.65%), with only 4.65% choosing topics independently. No statistically significant differences were found across grades or training types (P > 0.05). These findings reveal a structural high demand, low possession gap in medical postgraduate research training, with early research experience deficit and a passive research model as key constraining factors. Accordingly, an integrated bachelor-postgraduate progressive research competency training system is proposed.

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

Evaluation of AutoML Frameworks for IDS under Imbalanced Data Conditions of the NSL-KDD Dataset

arXiv:2606.12611v1 Announce Type: new Abstract: This work investigates the impact of severe class imbalance on the performance of automated machine learning (AutoML) frameworks for multiclass network intrusion detection using the NSL-KDD dataset. Unlike previous studies that simplify the problem through binary classification or minority-class removal, we preserve the original five-class distribution, including highly underrepresented attacks such as R2L and U2R, enabling a realistic evaluation of imbalance-sensitive learning behavior. Nine open-source AutoML frameworks were analyzed under a unified and reproducible experimental protocol, considering differences in architectural design, ensemble strategies, validation procedures, hyperparameter optimization, and imbalance-handling mechanisms. The results demonstrate that frameworks incorporating ensemble learning and imbalance-aware optimization achieve better minority-class discrimination. PyCaret obtained the best overall performance, reaching 66\% macro-F1, followed by AutoGluon with 55\%, whereas frameworks lacking native balancing support exhibited significant degradation in minority-class detection capability. The analysis further shows that accuracy-oriented optimization alone is insufficient for highly imbalanced IDS scenarios, since high-weighted metrics may coexist with poor generalization on rare attack categories. As a contribution, this work establishes a standardized benchmark for AutoML-based intrusion detection under severe multiclass imbalance, highlighting current architectural limitations and the need for native integration of imbalance-aware optimization, resampling, and stratified evaluation strategies into automated learning pipelines. The source code is publicly available.

20.
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.

21.
arXiv (CS.CV) 2026-06-18

Generalized Kullback-Leibler Divergence Loss

In this paper, we delve deeper into the Kullback-Leibler (KL) Divergence loss and mathematically prove that it is equivalent to the Decoupled Kullback-Leibler (DKL) Divergence loss that consists of (1) a weighted Mean Square Error (wMSE) loss and (2) a Cross-Entropy loss incorporating soft labels. Thanks to the decoupled structure of DKL loss, we have identified two areas for improvement. Firstly, we address the limitation of KL loss in scenarios like knowledge distillation by breaking its asymmetric optimization property along with a smoother weight function. This modification effectively alleviates convergence challenges in optimization, particularly for classes with high predicted scores in soft labels. Secondly, we introduce class-wise global information into KL/DKL to reduce bias arising from individual samples. With these two enhancements, we derive the Generalized Kullback-Leibler (GKL) Divergence loss and evaluate its effectiveness by conducting experiments on CIFAR-10/100, ImageNet, and vision-language datasets, focusing on adversarial training, and knowledge distillation tasks. Specifically, we achieve new state-of-the-art adversarial robustness on the public leaderboard – RobustBench and competitive knowledge distillation performance across CIFAR/ImageNet models and CLIP models, demonstrating the substantial practical merits. Our code is available at https://github.com/jiequancui/DKL.

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

QSignAI: Quantum-Randomness-Seeded Identity Signatures at the Intersection of AI for Science and Science for AI

arXiv:2605.27729v2 Announce Type: cross Abstract: The 2024-2025 Nobel and Turing awards recognised AI and quantum science simultaneously. Yet no deployed system has brought these streams together for the public. This paper presents QSignAI, a production-deployed platform demonstrating a bidirectional AI-quantum relationship in a real-time event participation system. We address three questions: can quantum-randomness generation via a two-source extractor be embedded in an AI-driven social platform with acceptable latency; can an AI bot make quantum phenomena perceptually legible to general audiences; and does the combined system work in practice? A conversational bot routes each participant's first message through a quantum pipeline comprising a Toeplitz two-source extractor over independent single-qubit Hadamard measurements on SV1 and DM1 simulators, plus a 2-qubit Bell state, producing a unique quantum-randomness-seeded identity signature per participant. The first two questions are answered through system architecture and qualitative deployment evidence from live events; the third through successful production deployment. The current deployment uses cloud quantum simulators; physical QPU randomness is the near-term extension. Measurable benchmarks are identified as priority future work.

23.
arXiv (CS.LG) 2026-06-11

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

arXiv:2606.11240v1 Announce Type: cross Abstract: Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.

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

Can In-Context Learning Support Intrinsic Curiosity?

arXiv:2606.19476v1 Announce Type: cross Abstract: Effective machine learning depends not only on how we model data, but also on what data we choose to collect. While large sequence models have revolutionized data modeling, the problem of automated data selection, or "intrinsic curiosity", remains a significant challenge. Classic approaches incentivize exploration by rewarding an agent based on its "learning progress", which measures how much a newly acquired observation improves a world model's predictive ability. However, evaluating these rewards traditionally requires expensive inner loops of gradient descent updates within each trajectory, rendering them computationally impractical at scale. In this work, we investigate whether the emergent in-context learning (ICL) capabilities of sequence models can eliminate this bottleneck by serving as immediate, update-free world models. Specifically, we evaluate whether an exploration policy can be trained to maximize learning progress, using solely the prediction errors and counterfactual context manipulations of an in-context learner. We first prove that in general Markov decision processes, this is in fact impossible in an unbiased way: the resulting intrinsic rewards either suffer from nuisance terms that bias their estimation of true learning progress, or they cannot be implemented using an in-context learner's prediction errors. Conversely, we prove a positive result for a broad subclass of non-temporal settings, encompassing active learning and Bayesian Experimental Design: here, ICL-derived rewards successfully bound and asymptotically converge to the true learning progress. We corroborate our theory with controlled experiments across continuous and symbolic environments, demonstrating that our ICL-driven framework successfully trains curious data-collection policies that explore optimally.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.