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

Position: The Systemic Lack of Agency in Visual Reasoning

This paper argues that a systemic lack of Agency constrains the implicit reasoning capabilities of current Vision-Language Models (VLMs). Implicit reasoning refers to the ability to autonomously discover and utilize hidden visual evidence to bridge information gaps, rather than merely relying on explicitly specified targets. This capacity underlies human visual understanding and everyday reasoning. We argue that this limitation arises from a tendency to approach visual reasoning primarily as passive semantic retrieval, rather than as active, situated reasoning that depends on autonomous visual exploration. As a result, most existing benchmarks primarily assess Passive Capacity, leaving this aspect of reasoning largely unmeasured. To address this gap, we introduce the Visual Implicit Reasoning Diagnosing Benchmark (V-IRD), which targets this missing quadrant by requiring models to derive answers strictly through autonomous visual analysis. Our results show that, despite strong retrieval abilities, prominent VLMs struggle to utilize reference objects and to attend to visual evidence that requires self-directed inquiry. Simply put, strong semantic recognition does not equate to active visual exploration, revealing a critical gap in current VLMs. More information can be found at https://haoychen.github.io/Implicit-Reasoning/

02.
arXiv (CS.AI) 2026-06-16

FasterPy: An LLM-based Code Execution Efficiency Optimization Framework

arXiv:2512.22827v2 Announce Type: replace-cross Abstract: Code often suffers from performance bugs. These bugs necessitate the research and practice of code optimization. Traditional rule-based methods rely on manually designing and maintaining rules for specific performance bugs (e.g., redundant loops, repeated computations), making them labor-intensive and limited in applicability. In recent years, machine learning and deep learning-based methods have emerged as promising alternatives by learning optimization heuristics from annotated code corpora and performance measurements. However, these approaches usually depend on specific program representations and meticulously crafted training datasets, making them costly to develop and difficult to scale. With the booming of Large Language Models (LLMs), their remarkable capabilities in code generation have opened new avenues for automated code optimization. In this work, we proposed FasterPy, a low-cost and efficient framework that adapts LLMs to optimize the execution efficiency of Python code. FasterPy combines Retrieval-Augmented Generation (RAG), supported by a knowledge base constructed from existing performance-improving code pairs and corresponding performance measurements, with Low-Rank Adaptation (LoRA) to enhance code optimization performance. Our experimental results on the Performance Improving Code Edits (PIE) benchmark demonstrate that our method outperforms existing models on multiple metrics. The FasterPy tool and the experimental results are available at https://github.com/WuYue22/fasterpy.

03.
arXiv (CS.LG) 2026-06-17

Domain-Validity-Gated Metamorphic Testing of Scientific ML Surrogates

arXiv:2606.17529v1 Announce Type: cross Abstract: Scientific machine-learning (SciML) surrogates approximate expensive simulations, but exact expected outputs for arbitrary inputs are unavailable (the oracle problem). Metamorphic testing checks relations across executions, yet a candidate relation is not automatically valid: its preconditions, output mapping, and the numerical floor of the scoring operator determine whether a violation is meaningful. We study how candidate metamorphic relations (MRs) can be screened for domain validity and turned into executable, oracle-free test assets for SciML surrogates. We propose (i) a domain-validity rubric that admits a candidate only when its tolerance dominates the operator's numerical floor and its preconditions hold; (ii) an MR-card executable-asset format recording source cases, transformations, metrics, tolerances, and typed relation-level verdicts; and (iii) a case-study protocol on MeshGraphNets cylinder-flow surrogates, with a claim ledger binding every result to a tracked artifact. On a MeshGraphNets checkpoint, node permutation holds to machine precision, mirror-y is a bounded out-of-distribution stress finding rather than an exact symmetry, and absolute conservation stays deferred while a reference-relative guard passes. The same readings hold across held-out trajectories, a checkpoint roster, three further architectures, and PhysicsNeMo. On a second CFD task (compressible airfoil) the predicate instead rejects incompressible continuity on physical grounds, showing it reasons about domain validity rather than running a fixed checklist. On a second PDE family, FNO Burgers and heat surrogates run full admit/reject/execute verdicts. The evidence spans two CFD tasks and a second PDE family, supporting a validity-aware bridge from candidate MRs to auditable SciML test assets that separates model-level violations from out-of-domain applications.

04.
arXiv (CS.CL) 2026-06-11

AI Coding Agents in Social Science: Methodologically Diverse, Empirically Consistent, Interpretively Vulnerable

The deployment of LLM-based agents in scientific analysis raises opposing concerns: that agents may reduce methodological diversity, or that they may amplify the analytic flexibility through which researchers reach motivated conclusions. We argue these worries target two empirically separable layers: a design layer of methodological choices, and a verdict layer in which a decision rule maps estimates to a substantive claim. We test both by running 20 independent executions of Claude Code and Codex on a prominent immigration and social-policy against a many-analysts human baseline. At the design layer, Codex matches human methodological diversity and Claude Code produces nearly three times as many specifications; both agents' effect estimates remain broadly aligned with the human consensus, and no agent model exactly matches any human model. A prompt-induced anti-immigration researcher prior reorganizes each agent's methodological decisions but, unlike for biased human analysts in the same data, does not shift aggregate estimates or final verdicts; nor do agents reroute along the methodological axes humans use to bias their estimates. At the verdict layer, an explicit confirmatory prompt flips Claude Code's verdicts from 10% to 90% support while leaving its coefficient distribution essentially unchanged, operating through rule omission rather than rule softening. AI agents can rival or exceed human methodological diversity at the design layer while remaining vulnerable at the verdict layer. In our setting, the locus of AI bias is not estimation but interpretation.

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

Evaluating the Robustness of Proof Autoformalization in Lean 4

Proof autoformalization aims to translate a mathematical informal proof written in natural language into a formal proof in a formal language such as Lean~4. Several works have developed LLM-based models for proof autoformalization. However, existing evaluations have typically focused on translating well-formed informal proofs from curated datasets. We argue that a robust proof autoformalizer must remain faithful even for informal proofs that diverge from these idealized ones, and we present the first study on the robustness of proof autoformalization models. We formulate two categories of perturbations and evaluate robustness under each: a global perturbation paraphrases the informal proof in a different style, under which the formalization should remain consistent; a local perturbation alters a value, symbol, or proof step, possibly in a counterfactual way, and a robust formalization should faithfully reflect the perturbation rather than reverting to the original one or inferring a different one on its own. We build a benchmark with both perturbations on miniF2F and MATH-500, and automatically measure how stable a proof autoformalization's correctness is under global perturbations and how faithfully its output reflects local perturbations. We evaluate seven recent models, all of which are sensitive to global perturbations and mostly fail to remain faithful under local perturbations. Code and data are available via https://github.com/ucr-rai/robust-proof-autoformalization.

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

The Long Tail, Not the Front Page: Cold-Start Prediction of Crowd Highlight Salience

A social highlighter's most useful signal – which passages a crowd of readers marks – exists only for documents people have already read. Can the aggregate crowd salience of a document be predicted from its text before its marks accumulate? Prior work on this data found that zero-shot language models recover highlight locations worse than a trivial lead (position) baseline, so we ask whether a model trained on the highlight corpus can beat that baseline. Using a pre-registered ladder of models and a by-document cluster bootstrap, we find a small but robust edge: a logistic ranker over sentence embeddings and positional/contextual features beats the lead baseline by +0.044 average precision (95% CI [+0.029, +0.058]; clears a pre-registered margin delta=0.03 in 97% of resamples, and stable across pipeline re-runs). Two unsupervised extractive baselines (centroid, LexRank-style centrality) lose to lead, and the trained model beats them by +0.108, so the edge is not recovered by generic unsupervised proxies – it reflects learning from real reader marks. In product terms, precision@3 rises from 0.25 to 0.39 (+55% relative) and the model beats lead on 69% of documents. An ablation attributes the edge to the raw embedding (+0.014) and training augmentation (+0.010), each with a positive CI. The edge is not a temporal-generalization failure, and we find no evidence that content drift or near-duplicate leakage explains it. A standardized regression shows the advantage is governed mainly by document popularity (lower popularity, larger edge) and by label reliability. It nearly vanishes only on the most popular content; there it is the lead baseline that strengthens, not the model that weakens. Because our evaluation conditions on documents that eventually accumulated readers, these results are a retrospective cold-start simulation.

07.
arXiv (CS.CV) 2026-06-17

Root-Selecting Fixed-Point Inversion for Rectified Flows via Trajectory Straightness

Finding the initial noise that generates a given data sample, known as inversion, is a key component for downstream applications such as training-free image editing. Existing fixed-point inversion methods improve inversion accuracy by formulating each inversion step as a fixed-point problem, but they lack a principled mechanism for selecting among multiple fixed-point solutions that can arise in practice. We observe that different selections induce different inversion trajectories, leading to substantial variation in reconstruction and editing quality. For rectified flows, we further find that this variation is closely associated with trajectory straightness, motivating straightness as a principled selection criterion. We propose SelFix, a fixed-point inversion method that selects fixed-point solutions inducing straighter inverse trajectories while retaining convergence to an exact inverse root under standard local assumptions. Experiments on FLUX.1-dev and PIE-Bench show that SelFix improves fixed-point inversion, achieving stronger real-image reconstruction and better source-preserving prompt-based editing than prior inversion baselines. The code is available at https://github.com/seminkim/selfix.

08.
arXiv (quant-ph) 2026-06-19

All-valid-state HOBO encoding for constrained combinatorial optimization on NISQ devices

arXiv:2606.20017v1 Announce Type: new Abstract: Continued advancements in quantum computing have stimulated growing interest in translating quantum technologies into real-world applications. Consequently, the investigation of practically motivated NP-hard problems is of significant value. This study investigates the performance of a variational quantum eigensolver (VQE) in addressing the traveling salesperson problem (TSP) through noiseless simulations representative of noisy intermediate-scale quantum (NISQ) devices using higher-order binary optimization (HOBO) encodings. We construct a HOBO Hamiltonian with an efficient binary representation and propose an all-valid-state HOBO (AVS-HOBO) scheme based on cyclic mapping that eliminates one penalty term and reuses states that would otherwise be invalid. Using TSP instances of up to 20 cities, we compare the original HOBO and AVS-HOBO encodings from multiple perspectives, including the energy convergence behavior and the approximation, tour-length, and feasibility ratios. In addition to simulations, we perform computations on real quantum hardware with different device architectures, where we not only compare the performances of different chips but also investigate the effects of different error-mitigation methods on actual quantum machines. The results indicate that AVS-HOBO encoding enhances the practical reliability of VQE on NISQ devices and improves scalability for larger TSP instances, with broader applicability to constrained quantum optimization problems.

09.
medRxiv (Medicine) 2026-06-15

Automated AI-Based Ventricular Subcompartment Segmentation and Volumetry in Idiopathic Normal Pressure Hydrocephalus

Purpose In idiopathic normal pressure hydrocephalus (iNPH), longitudinal monitoring of ventricular size is important for diagnosis and treatment follow-up. This study aimed to validate a fully automated AI model for CT ventricular volumetry with subcompartments and to compare AI-derived volume changes with routine radiology assessments. Methods This retrospective, single-center study included 88 patients with iNPH and 456 non-contrast-enhanced head CT examinations. The model was trained on 38 manually labeled CT scans with 12 ventricular subcompartments. Outcomes included segmentation accuracy, correspondence between AI-derived longitudinal ventricular volume changes and radiology report categories (decreased, unchanged, increased), radiologist detection thresholds for ventricular change, and paired pre- and postoperative volume changes in 22 patients with ventriculoperitoneal shunt. Results Mean segmentation accuracy was high (Dice, 0.83). 91% of 100 segmentations were rated as excellent by an expert neuroradiologist. AI-derived ventricular volume changes corresponded well to radiology report categories (median total ventricular volume changes of -17% in cases reported as decreased, 0% in unchanged cases, and +22% in increased cases; all p < 0.001). Radiologists reported ventricular volume change in 50% of cases at an AI-measured relative volume change of +/-6%, and in 90% of cases at +21% for enlargement and -18% for decrease. After shunt placement, ventricular volume decreased by -8% (median), with the largest relative reductions observed in the right temporal and occipital horns. Conclusions Automated AI-based ventricular segmentation on CT enables accurate and reproducible assessment of ventricular volume changes in iNPH and complements routine radiological evaluation for longitudinal and postoperative monitoring.

10.
arXiv (CS.CV) 2026-06-12

Modality Forcing for Scalable Spatial Generation

Text-to-image (T2I) models contain rich spatial priors. Synthesizing photorealistic, cluttered scenes requires an understanding of geometry, including perspective and relative scale. Prior works adapt T2I models to leverage this prior for depth prediction, but they require dense depth data and involve complex recipes. We propose Modality Forcing, a simple, scalable post-training recipe for joint image-depth generation using a single DiT trained on sparse depth data. Modality Forcing enables conditional and joint generation of image and depth in any permutation by assigning separate noise levels per modality. Per-modality decoders let us train on sparse, real-world depth and achieve strong, generalizable depth prediction. We further show that Modality Forcing inherits the scalability of T2I pre-training: by training a set of T2I models from scratch (370M to 3.3B parameters), we find that larger models trained on more image data produce more accurate depth. Our strongest model is competitive with state-of-the-art monocular depth estimators and reduces AbsRel by 57% relative to existing joint image-depth generative models. These results provide strong evidence that image generation is a scalable pre-training objective for spatial perception. https://modality-forcing.github.io/

11.
medRxiv (Medicine) 2026-06-18

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

作者:

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 [&ge;]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.

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

Semi-Supervised Speech Confidence Detection using Pseudo-Labelling and Whisper Embeddings

arXiv:2606.16505v1 Announce Type: cross Abstract: Understanding speaker confidence is crucial in educational settings, as it can enhance personalised feedback and improve learning outcomes. This study introduces a novel framework for detecting speaker confidence by integrating human-engineered features with embeddings from the Whisper encoder. To address data limitations, a pseudo-labelling technique is employed to expand the labelled dataset, allowing the model to learn from both human-annotated and model-generated labels. The framework combines traditional speech features including pitch, volume, rate of speech, and the presence of disfluencies and stress, with Whisper embeddings, and uses a co-attention mechanism to fuse these representations and achieve an overall accuracy of 75%. This study contributes to advancing speech analysis, enabling applications that support personalised learning and speaking skill development.

13.
arXiv (CS.CV) 2026-06-16

Cross-Modal Registration Between 3D and 2D Fingerprints via Pose-Aware Unwrapping and Point-Cloud Fusion

Three-dimensional (3D) fingerprints preserve global finger geometry and local ridge structure while avoiding contact-induced deformation, but they remain difficult to integrate with legacy two-dimensional (2D) fingerprint systems. This paper addresses the intermediate stage between 3D acquisition and cross-modal matching, and presents a unified framework for 3D fingerprint preprocessing and registration across contactless and contact-based 2D modalities. The framework combines four components: 1) a nonparametric visualization and unwrapping method that converts a 3D fingerprint point cloud into a rolled-equivalent 2D representation without relying on a global finger-shape model; 2) a point-cloud fusion pipeline that registers and mosaics multiple partial 3D captures into a more complete fingerprint model; 3) an ellipse-based pose normalization method for canonical finger alignment; and 4) a pose-aware cross-modal registration strategy that improves compatibility between 3D fingerprints and both contactless and contact-based 2D fingerprints. Experiments on a self-collected multimodal fingerprint database containing 150 fingers show that the proposed framework achieves ridge-level 3D registration accuracy, robust pose estimation, and consistent gains in 2D compatibility. In particular, the 3D fusion error is concentrated around 0.09 mm, contactless 2D–3D registration reaches ridge-scale projection accuracy, and pose-aware unwrapping improves genuine matching scores relative to generic 3D unwrapping. These results support the use of 3D fingerprints as an effective geometric bridge across heterogeneous fingerprint modalities. The baseline implementation has been publicly released at https://github.com/XiongjunGuan/3DFpVisual.

14.
medRxiv (Medicine) 2026-06-12

Sociodemographic and health correlates of reimbursement authorizations for cannabis for medical purposes in Canadian veterans: A cross-sectional study linking the Life After Services Studies 2019 and Health Administrative Databases

Background Evidence on factors associated with cannabis for medical purposes (CMP) authorizations among Veterans Affairs Canada (VAC) clients remains limited and inconsistent, particularly concerning mental health and posttraumatic stress disorder (PTSD), a leading indication for use. We investigated demographic, clinical and service characteristics associated with VAC authorizations for CMP reimbursement. Method We linked VAC administrative CMP program data with responses from the 2019 Life After Services Studies cross-sectional survey of Regular Force veterans released between 1998 and 2018. Multivariable logistic regressions examined associations between CMP reimbursement (yes/no) and demographic, clinical and well-being factors, with analyses stratified by PTSD status. Results Among 1,289 respondents (weighted n=33,131), 18.4% were authorized for CMP reimbursement. Younger age (

15.
medRxiv (Medicine) 2026-06-18

Guiding the development of climate counterfactuals for health impact attribution studies

Climate change detection and attribution (D&A) methods have become vital for quantifying the influence of anthropogenic forcing on the Earth's systems, including human health. Health impact attribution (HIA) studies seek to disentangle climate-driven health effects from natural variability yet are often constrained by the availability of accessible counterfactual climate scenarios. This tutorial paper presents a flexible, reproducible framework for developing counterfactual climates without reliance on computationally intensive global circulation models. We provide practical, R-based methodologies for constructing both trend-based (temperature and non-temperature) and event-based counterfactual, using a variety of techniques including model residual detrending, data-driven decomposition (e.g., Singular Spectrum Analysis and Empirical Mode Decomposition) and stochastic weather generators. The tutorial also explores the incorporation of greenhouse gas concentrations as forcing variables, rather than global mean temperature anomalies. By operationalising these methods through worked examples and an open code repository, this paper aims to build capacity within the HIA community, enhance methodological transparency, and foster interdisciplinary collaboration between climate and health researchers.

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

AIRMap: AI-Generated Radio Maps for Wireless Digital Twins

arXiv:2511.05522v4 Announce Type: replace-cross Abstract: Accurate, low-latency channel modeling is essential for real-time wireless network simulation and digital-twin applications. Traditional modeling methods like ray tracing are however computationally demanding and unsuited to model dynamic conditions. In this paper, we propose AIRMap, a deep-learning framework for ultra-fast radio-map estimation, along with an automated pipeline for creating the largest radio-map dataset to date. AIRMap uses a single-input U-Net autoencoder that processes only a 2D elevation map of terrain and building heights. Trained on 1.2M Boston-area samples and validated across four distinct urban and rural environments with varying terrain and building density, AIRMap predicts path gain with under 4 dB RMSE in 4 ms per inference on an NVIDIA L40S-over 100x faster than GPU-accelerated ray tracing based radio maps. A lightweight calibration using just 20% of field measurements reduces the median error to approximately 5%, significantly outperforming traditional simulators, which exceed 50% error. Integration into the Colosseum emulator and the Sionna SYS platform demonstrate near-zero error in spectral efficiency and block-error rate compared to measurement-based channels. These findings validate AIRMap's potential for scalable, accurate, and real-time radio map estimation in wireless digital twins.

17.
arXiv (CS.AI) 2026-06-12

ReCal: Reward Calibration for RL-based LLM Routing

arXiv:2606.12479v1 Announce Type: cross Abstract: Large language model (LLM) routing has emerged as an effective paradigm for leveraging the complementary strengths of multiple LLMs through dynamic model and reasoning-strategy selection. Recent reinforcement learning (RL)-based routing methods further improve routing quality by optimizing routing policies from interaction feedback. However, they still struggle to provide informative and comparable learning signals under heterogeneous tasks with varying difficulty. In practice, multiple objectives (e.g., correctness, format behavior) are aggregated into a single scalar reward, leading to ambiguous credit assignment and conflicting optimization signals. Moreover, reward signals exhibit significant variability across instances, where some instances produce higher or more variable rewards, introducing optimization bias that favors trivial samples over informative ones. To address these issues, we propose ReCal, a \underline{Re}ward \underline{Cal}ibration framework for RL-based LLM routing. We first introduce a hierarchical reward decomposition mechanism with component-wise advantage estimation. We further propose a distribution-aware optimization strategy that calibrates optimization variability through variance-aware reweighting and per-dataset normalization. Experiments on seven datasets demonstrate that ReCal consistently improves routing performance, and training stability over baselines. Code is available at https://anonymous.4open.science/r/ReCal.

18.
arXiv (CS.CL) 2026-06-12

ArogyaSutra: A Multi-Agent Framework for Multimodal Medical Reasoning in Indic Languages

Multimodal Large Language Models (MLLMs) have shown promising reasoning capabilities in general domains, yet their performance remains limited in specialized settings such as healthcare, especially in multilingual and low-resource scenarios. This gap is critical in regions like rural India, where patients often express complex medical queries in native Indic languages and rely on multimodal inputs such as medical images. Existing English-centric MLLMs struggle to support such use cases, limiting equitable access to AI-driven healthcare assistance. To address this challenge, we introduce ArogyaBodha, a large-scale multilingual multimodal medical question-answer dataset constructed from eight heterogeneous sources, covering 31 body systems, six imaging modalities, and 21 clinical domains across English and seven major Indian languages. We further propose ArogyaSutra, an actor-critic-based multi-agent framework that integrates tool grounding with dual-memory mechanisms for step-wise, reasoning-aware decision making, and uses stored actor-critic simulation trajectories for distillation. Experiments show that our dataset and framework improve multilingual medical reasoning accuracy across all Indic languages, with ablations validating the contribution of each component. The source code and dataset are available at: https://iitp-cse.github.io/ ArogyaSutra/

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

Temporal2Seq: A Unified Framework for Temporal Video Understanding Tasks

With the development of video understanding, there is a proliferation of tasks for clip-level temporal video analysis, including temporal action detection (TAD), temporal action segmentation (TAS), and generic event boundary detection (GEBD). While task-specific video understanding models have exhibited outstanding performance in each task, there remains a dearth of a unified framework capable of simultaneously addressing multiple tasks, which is a promising direction for the next generation of AI. To this end, in this paper, we propose a single unified framework, coined as Temporal2Seq, to formulate the output of these temporal video understanding tasks as a sequence of discrete tokens. With this unified token representation, Temporal2Seq can train a generalist model within a single architecture on different video understanding tasks. In the absence of multi-task learning (MTL) benchmarks, we compile a comprehensive co-training dataset by borrowing the datasets from TAD, TAS, and GEBD tasks. We evaluate our Temporal2Seq generalist model on the corresponding test sets of three tasks, demonstrating that Temporal2Seq can produce reasonable results on various tasks and achieve advantages compared with single-task training on this framework. We also investigate the generalization performance of our generalist model on new datasets from different tasks, which yields superior performance to the specific model.

20.
arXiv (CS.LG) 2026-06-15

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

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

A finite-element-inspired bipartite graph learned simulator for manufacturability assessment in large-deformation sheet forming

arXiv:2605.22845v2 Announce Type: replace-cross Abstract: Explicit dynamic finite element (FE) simulations are widely used for large deformation engineering analysis, but repeated simulations remain costly during design space exploration and optimisation. In explicit FE analysis, nodal kinematics and element level deformation measures evolve through coupled node element updates. This motivates graph learned simulators that approximate one step FE state transitions and roll them out autoregressively. However, many mesh based graph surrogates are node centred, which makes element level variables and native nodal elemental exchange less direct to represent. This work proposes CAttBiGNN, a cross attention based bipartite graph neural network for coupled nodal elemental learning. The graph represents FE mesh nodes and elements as distinct entities linked by directed node element edges, enabling nodal displacement increments and element level deformation states to be predicted on their native discretisation domains. An edge aware cross attention processor uses geometric edge embeddings to modulate directional node element message passing. For larger graphs, CAttBiUGNN combines the bipartite processor with graph downsampling and upsampling to improve long-range information propagation. The method is evaluated on dome shaped cold forming and corner shaped hot forming benchmarks. Comparisons with node centred baselines and bipartite and attention ablations show improved accuracy and balance in nodal displacement and elemental thinning prediction during autoregressive rollout. The results indicate that the proposed finite element inspired learned simulator can support manufacturability oriented field prediction and efficient design space exploration in large deformation sheet material forming.

22.
arXiv (CS.LG) 2026-06-16

Machine learning enables roughness-driven inverse design of milling processes

arXiv:2606.16032v1 Announce Type: cross Abstract: Interest in applying data-driven approaches in manufacturing has grown significantly, particularly for mapping complex, high-dimensional relationships. The milling process is one area where predictive models can link influential parameters to surface roughness metrics prior to in situ operations. While this approach offers clear advantages, it faces challenges due to limited datasets and robustness issues in inverse design paradigms. To address these challenges, this paper proposes a machine learning (ML)-based framework for the inverse design of the surface milling process, with a focus on surface roughness as the design objective. The framework employs forward training of two ML models, a deep neural network (DNN) and a random forest (RF) ensemble, both developed using a high-fidelity synthetic dataset generated from a computational simulation framework. These trained models are integrated into a Bayesian optimization (BO) procedure to overcome the multiplicity problem arising from the many-to-one mapping inherent in the dataset. The approach identifies top-performing milling process configurations, considering both process and tool parameters, and presents them from the full solution space. The models achieve average relative errors below 5% when compared to reference results, thereby demonstrating the robustness and reliability of the proposed methodology.

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

Optimizing LLM Inference: Fluid-Guided Online Scheduling with Memory Constraints

arXiv:2504.11320v4 Announce Type: replace-cross Abstract: Large language models now serve millions of users daily, with providers incurring costs exceeding $700,000 per day. Each request requires token-by-token inference, making GPU scheduling central to latency, capacity, and cost. The difficulty is endogenous memory growth: generated tokens expand the Key-Value (KV) cache, and overflow can evict in-progress requests and waste prior computation. We formulate inference as a multi-stage online scheduling problem with endogenous memory growth, linear iteration times, and GPU-resident KV-cache constraints. We introduce a fluid model that characterizes equilibrium batch composition, memory requirement, and stability region. Guided by the fluid model, we design WAIT (Waiting for Accumulated Inference Threshold), a threshold-based admission rule for known output lengths, and Nested WAIT, which extends the rule to unknown output lengths by regulating how requests advance across decode-stage segments. Both algorithms approximate the fluid benchmark asymptotically under the stated memory conditions. Nested WAIT uses an additional safety buffer of moderate scale to hedge against memory-overflow-induced evictions under unknown output lengths. In Vidur simulations configured for Llama-2-7B on an A100 GPU, with supplemental real-GPU validation reported in the appendix, the policies enlarge the empirically observed stable operating range relative to widely used baseline algorithms and reduce latency especially in near-overloaded and overloaded regimes.

24.
bioRxiv (Bioinfo) 2026-06-10

SPARQ-MI leverages end-to-end spatial single-cell analysis of the tumor microenvironment

Detailed spatial analysis of the tumor micro-environment (TME) through multiplexed fluorescence imaging requires quantitative image-processing and data-analysis methods. While data-preprocessing down to segmentation of individual cells is captured by available methods, statistical analysis of single-cell features is compromised by the uneven noise distribution especially in complex tissues such as the TME, as well as by labor-intensive manual cell-type annotation and region segmentation. Here, we present SPARQ-MI (Spatial Phenotyping, Architecture Reconstruction and Quantification from Multiplexed Imaging) for streamlined spatial single-cell analysis, along with a tissue microarray PhenoCycler data-set with 37 fluorescent channels from melanoma patients under immunotherapy. We demonstrate that SPARQ-MI enables robust reconstruction of the cellular and spatial composition in this and other tissue types. Our analysis reveals associations of the cell-state and spatial location of CD8 T cells with response to immunotherapy. Overall, SPARQ-MI allows for quantitative analysis of complex fluorescence histology samples under minimal user input, and accounting for spatially uneven coverage of antibody signals, setting the stage for quantitative analysis of clinical samples.

25.
arXiv (CS.AI) 2026-06-12

SciR: A Controllable Benchmark for Scientific Reasoning in LLMs

arXiv:2606.13020v1 Announce Type: new Abstract: Three paradigmatic forms of inference recur across scientific reasoning: deduction, induction, and causal abduction. Reliably evaluating LLMs on these in scientific settings is currently out of reach: scientific benchmarks built on human annotations are costly and lack mechanistic ground truth, while synthetic logical-reasoning benchmarks do not resemble real scientific documents. We introduce SciR, a benchmark that combines multi-paradigm reasoning with controllable scientific rendering, anchored on three paradigmatic scientific problems. Tasks are generated from formal objects (deduction tree, inductive rule hypothesis, causal graph) to guarantee verifiable answers, then rendered into multi-document scientific discourse via per-track domain-tuned genres. The construction lets us independently vary two difficulty axes: how hard it is to extract the key information needed for inference, and how hard the principled inference itself is. We test six models. Both axes hurt every model, and their effects compound. The rendering even hurts neurosymbolic pipelines, which hand inference to a verified solver. The two axes yield a per-model extraction-vs-inference profile: for instance, reasoning models like deepseek-r1 mostly surpass non-reasoning instruct models on the inference axis. To our knowledge, SciR is the first multi-paradigm scientific-reasoning benchmark with parametric control on both extraction and inference difficulty.