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

CADO: From Imitation to Cost Minimization for Heatmap-based Solvers in Combinatorial Optimization

arXiv:2602.08210v2 Announce Type: replace Abstract: Heatmap-based solvers have emerged as a promising paradigm for Combinatorial Optimization (CO). However, we argue that the dominant Supervised Learning (SL) training paradigm suffers from a fundamental objective mismatch: minimizing imitation loss (e.g., cross-entropy) does not guarantee solution cost minimization. We dissect this mismatch into two deficiencies: Decoder-Blindness (being oblivious to the non-differentiable decoding process) and Cost-Blindness (prioritizing structural imitation over solution quality). We empirically demonstrate that these intrinsic flaws impose a hard performance ceiling. To overcome this limitation, we propose CADO (Cost-Aware Diffusion models for Optimization), a streamlined Reinforcement Learning fine-tuning framework that formulates the diffusion denoising process as an MDP to directly optimize the post-decoded solution cost. We introduce Label-Centered Reward, which repurposes ground-truth labels as unbiased baselines rather than imitation targets, and Hybrid Fine-Tuning for parameter-efficient adaptation. CADO achieves state-of-the-art performance across diverse benchmarks, validating that objective alignment is essential for unlocking the full potential of heatmap-based solvers.

02.
PLOS Computational Biology 2026-06-18

A comparison of contact patterns derived from the population structure in agent-based models and empirical contact survey data

作者:

by Janik Suer, Johannes Ponge, Michael Brüggemann, Jan Pablo Burgard, Vitaly Belik, Bernd Hellingrath, Alejandra Rincón Hidalgo, Andrzej K. Jarynowski, Richard Pastor, Huynh Thi Phuong, Steven Schulz, Ashish Thampi, Chao Xu, Marlli Zambrano, Rafael Mikolajczyk, André Karch, Veronika K. Jaeger, on behalf of the OptimAgent Consortium Agent-based models (ABMs) are powerful tools for simulating disease spread, relying on individual-level interaction rules from which emergent dynamics arise. An important component in ABMs is contact behaviour. To reduce computational complexity, contact behaviour in ABMs is often assumed as random mixing within structurally defined settings (as, e.g., workplaces). with setting composition typically based on empirical data such as census information. However, the validity of this approach to represent contacts remains unclear. To address this gap, we compare the contact structure derived through this approach in a large-scale ABM with empirical contact survey data with respect to age contact matrices for households, schools, workplaces, all remaining contact settings, and all contacts combined (based on difference matrices and sum of squared errors (SSE)). Our results demonstrate that random mixing in settings with known age compositions like households (SSE:0.7(95%CI0.4–0.9)), schools (SSE:0.7(95%CI:0.3–1.1)) and workplaces (SSE:0.5(95%CI:0.2-0.7)), captures basic interaction patterns but fails to account for age-related variation in contact numbers. The largest differences arise for contacts outside these settings (SSE:3.8(95%CI:1.2–6.5)), as ABMs typically use random regional contacts that do not capture age-structured behaviour observed in contact surveys. Applying contact matrices from both approaches to an age-structured compartmental model, leads to noticeable differences in simulated epidemic outcomes regarding reproduction numbers and spreading dynamics between age groups. Our results suggest that naïve approaches to represent contact behaviour in ABMs based on population structure can be valid in settings with defined age-structures while settings with low a priori structure require more advanced methods to represent contact behaviour observed in contact surveys.

03.
arXiv (CS.AI) 2026-06-16

Optimal Transport for Machine Learners

arXiv:2505.06589v2 Announce Type: replace-cross Abstract: Modern machine learning repeatedly manipulates probability measures: empirical datasets, generated samples, latent distributions, class-conditional laws, particle systems, weights of wide networks and attention patterns. Optimal transport is useful in this setting because it compares such objects by asking how mass should move. It therefore combines a statistically meaningful notion of discrepancy with a geometry of interpolation, dual certificates and variational dynamics. This makes OT a common language for losses, generative modeling, domain adaptation, robust learning, barycenters, gradient flows and mean-field descriptions of learning algorithms. This book presents the main OT techniques with these machine-learning uses in mind. It starts from finite assignment and the Monge map viewpoint, passes to Kantorovich couplings and dual potentials, and then explains the algorithmic ideas that make transport usable: linear programming, semi-discrete cells, Sinkhorn scaling and low-dimensional projections. The same objects are then reused as a geometry of measures, giving Wasserstein distances, barycenters, gradient flows, dynamic formulations and Gaussian/Bures formulas. The final chapters emphasize the variants most relevant to modern ML: divergences and adversarial losses, entropic and unbalanced relaxations, robust or spectral ground geometries, Gromov and quantum extensions, and transport-based views of generative models, mean-field networks and attention dynamics. The goal is to keep the mathematics explicit while exposing the computational and geometric intuitions needed to turn OT into a working toolbox for machine learners.

04.
arXiv (quant-ph) 2026-06-15

Quantum-Classical Hierarchical Equations of Motion

作者:

arXiv:2606.14363v1 Announce Type: new Abstract: We develop a quantum-classical hierarchical equations of motion (QC-HEOM) approach for simulating non-Markovian open quantum systems. The method combines the ensemble-averaged classical path reference of the quantum-classical path integral formalism with a hierarchy of auxiliary quantum influence functionals. By incorporating thermal fluctuations through an ensemble average over reference trajectories, the hierarchy is required to represent only the residual quantum memory associated with the imaginary part of the bath response function. Consequently, unlike conventional hierarchical equations of motion, QC-HEOM does not require Matsubara or Padé expansions of the thermal kernel and exhibits only weak temperature dependence of the hierarchy size. Furthermore, because thermal fluctuations are supplied through reference classical trajectories, the framework naturally extends beyond harmonic baths and enables the incorporation of anharmonic and molecular environments through externally generated trajectories. We derive the formalism and demonstrate its exactness for a harmonic bath. Applications to an asymmetric spin-boson model and the seven-site Fenna–Matthews–Olson complex illustrate the accuracy of QC-HEOM. It reproduces benchmark quasi-adiabatic path integral and hierarchical equations of motion results while requiring substantially fewer auxiliary objects, particularly at low temperatures. These results establish QC-HEOM as an efficient framework for treating residual quantum memory in quantum-classical descriptions of open-system dynamics. The separation of thermal fluctuations from residual quantum memory through the use of Wigner trajectories provides an approximate route toward hierarchical treatments of complex anharmonic environments that are inaccessible to conventional HEOM approaches.

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

Enhancing Multilingual Reasoning via Steerable Model Merging

Model merging is an effective technique for composing the capabilities of a multilingual model and a reasoning model. It has achieved promising generalization in multilingual reasoning tasks by aligning feature spaces of different models. However, the merged single model often fails to address the conflicts between source models, leading to suboptimal performance. In other words, the one-size-fits-all merging strategy may not align with the characteristics of different inputs which may require prioritizing certain models over others. To this end, we propose a Steerable Model Merging (ST-Merge) framework to modulate the contribution of each source model. To realize this idea, we introduce a gated cross-attention mechanism to weight or filter the two attended source models in an adaptive manner. Extensive experiments demonstrate that ST-Merge consistently outperforms multiple strong baselines on four multilingual reasoning benchmarks across 21 different languages.

07.
arXiv (CS.AI) 2026-06-11

From Awareness to Action: Understanding and Overcoming the Research-Practice Gap in Algorithmic Fairness for Public Health

arXiv:2606.11214v1 Announce Type: cross Abstract: Algorithmic fairness is essential for responsible ML-driven public health research, yet its practical implementation remains limited. To investigate this awareness-action gap, we conducted a sequential mixed-methods study comprising expert interviews, an online survey, and systematic mapping. The expert interviews informed the design of the survey, which in turn revealed fragmented definitions of fairness, limited training and guidance, reliance on external sources, and rare use of formal assessment, mitigation, or monitoring. These findings were subsequently mapped onto three established research-practice gap lenses: the Knowledge-Practice Gap, the Knowledge-to-Action Cycle, and the Knowing-Doing Gap, each offering complementary perspectives. Building on this synthesis, we introduce the Fairness-to-Action framework, which integrates methodological, organizational, and systemic dimensions to identify where translation of algorithmic fairness knowledge stalls. Our analysis shows that fairness remains weakly institutionalized, translation mechanisms are externally driven, and system-level priorities continue to emphasize accuracy over fairness. These insights suggest critical leverage points for advancing safe, fair, and ethical ML-driven public health research practice.

08.
arXiv (CS.CL) 2026-06-15

Does the Judge Prefer English? Evaluating Language-Switching Invariance in LLM-as-a-Judge

作者:

Large language models (LLMs) are now widely used as automatic judges for open-ended instruction-following evaluation. This practice is convenient, scalable, and often more semantically aware than reference-based metrics, but it also introduces a new reliability question: does a judge evaluate the quality of an answer, or does it also react to the language in which the comparison is presented? We propose Judge-LS, a lightweight meta-evaluation protocol that transforms LLMBar response-pair items into English, Chinese, and Chinese-English language-switched variants. A reliable judge should preserve its preference under label-preserving language transformations and should not prefer a language when two answers are translation-equivalent. We evaluate four API-accessible judges on the full 419-item LLMBar benchmark, producing 13,408 successful pairwise judgments. Across models, Chinese and language-switched presentations induce 10.7–14.4% preference flips relative to English, and all judges achieve their highest accuracy in English. However, translation-equivalent tie probes do not reveal a systematic English preference: most probes are judged as ties, and non-tie decisions more often favor Chinese. We add confidence intervals, paired significance tests, and an automatic transformation audit with a sensitivity analysis that excludes mechanically flagged high-risk variants. The experiment requires no model training, uses only API calls, and is feasible on modest local hardware.

09.
arXiv (CS.CV) 2026-06-17

DiFlow-TTS: Compact and Low-Latency Zero-Shot Text-to-Speech with Discrete Flow Matching

Zero-shot text-to-speech (TTS) has made significant progress in replicating unseen voices, yet balancing generation quality and inference efficiency remains challenging. Autoregressive models suffer from high latency, while diffusion-based approaches are constrained by training-time configurations. Moreover, most flow-based methods operate in continuous space, which introduces optimization challenges because continuous token spaces are inherently more complex than discrete ones. To address these limitations, we propose DiFlow-TTS, a novel zero-shot TTS framework based on discrete flow matching. The model consists of a deterministic Phoneme-Content Mapper for linguistic modeling and a Factorized Discrete Flow Denoiser that simultaneously generates prosody and acoustic token streams. Experimental results demonstrate the effectiveness of our approach across multiple evaluation metrics.

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

On-Policy Distillation with Curriculum Turn-level Guidance for Multi-turn Agents

arXiv:2606.15912v1 Announce Type: cross Abstract: Multi-turn agents that plan, invoke tools, and interact with environments offer a promising paradigm for solving complex tasks, yet their capabilities typically rely on very large models whose inference cost is prohibitive in practice.On-Policy Distillation (OPD) is a natural recipe for transferring such capabilities to smaller students, but we find that it suffers a characteristic failure mode in this setting: small student errors compound across turns and push the trajectory out of the teacher's familiar state distribution, so the teacher's supervision becomes least reliable precisely where the student needs it most.We propose Guided On-Policy Distillation (Guided-OPD), a simple yet effective algorithm that mixes teacher- and student-generated turns within each rollout and schedules the teacher's intervention probability along a curriculum that decays to zero.Strong guidance keeps early trajectories close to the teacher distribution and is then gradually withdrawn to recover the purely on-policy regime used at inference.On ALFWorld, ScienceWorld, and WebShop, distilling Qwen3 students from a Qwen3-30B-A3B teacher, Guided-OPD improves Score by 21.1\% and Success Rate by 25.5\% over vanilla OPD on average, with larger gains on smaller students.

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

Discrete optimal transport is a strong audio adversarial attack

arXiv:2509.14959v3 Announce Type: replace-cross Abstract: In this paper, we investigate discrete optimal transport (DOT) as a black-box attack against modern automatic speaker verification (ASV) and anti-spoofing countermeasure (CM) systems. Our attack operates as a post-processing distribution-alignment step. Frame-level WavLM embeddings of generated speech (or another person speech) are aligned to an unpaired bona fide speech pool using entropic optimal transport and a top-k barycentric projection, followed by neural vocoding. Unlike gradient-based attacks, the proposed method requires no access to model parameters, gradients, or training data. Experiments on ASVspoof2019 and ASVspoof5 demonstrate that DOT attack substantially increases CM EER and substantially degrades ASV performance across multiple spoofing attacks. The attack transfers across datasets and remains effective after CM fine-tuning. Analysis using speaker similarity, Fréchet Audio Distance, and visualization of embedding distributions suggests that DOT succeeds by shifting source speech toward bona fide regions of the representation space rather than by maximizing speaker similarity. These results indicate that optimal-transport-based distribution alignment represents a previously underexplored attack vector for contemporary ASV and anti-spoofing systems.

13.
arXiv (quant-ph) 2026-06-12

Semi-Device-Independent Certification for Nonlocality without Entanglement

arXiv:2606.13667v1 Announce Type: new Abstract: In this work, we investigate maximum-confidence discrimination, which encompasses minimum-error and unambiguous discrimination, for ensembles of separable states by considering global and separable measurements. We demonstrate that global measurements outperform separable ones, thereby establishing nonlocality without entanglement (NLWE) in terms of confidence in a detection event, a fine-grained state-identification strategy that maximizes the probability of a correct guess given a measurement outcome. Conversely, verifying achievable confidence in measurement outcomes can certify global measurements, namely, semi-device-independent certification of NLWE. Our results make it feasible to experimentally demonstrate NLWE using present-day quantum measurement devices, even with non-unit detection efficiencies, since maximum-confidence measurements rely only on detected measurement outcomes.

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

Learning Credal Ensembles via Distributionally Robust Optimization

arXiv:2602.08470v3 Announce Type: replace Abstract: Credal predictors are models that are aware of epistemic uncertainty and produce a convex set of probabilistic predictions. They offer a principled way to quantify predictive epistemic uncertainty (EU) and have been shown to improve model robustness in various settings. However, most state-of-the-art methods mainly define EU as disagreement caused by random training initializations, which mostly reflects sensitivity to optimization randomness rather than uncertainty from deeper sources. To address this, we define EU as disagreement among models trained with varying relaxations of the i.i.d. assumption between training and test data. Based on this idea, we propose CreDRO, which learns an ensemble of plausible models through distributionally robust optimization. As a result, CreDRO captures EU not only from training randomness but also from meaningful disagreement due to potential distribution shifts between training and test data. Empirical results show that CreDRO consistently outperforms existing credal methods on tasks such as out-of-distribution detection across multiple benchmarks and selective classification in medical applications.

15.
arXiv (quant-ph) 2026-06-11

Enhancing Many-Body Chaos via Entropy Injection from Environment

arXiv:2606.11784v1 Announce Type: new Abstract: In closed quantum systems, local information spreads throughout the entire system and becomes highly complex under unitary evolution. In contrast, when the system is embedded in an environment, system-environment coupling can transfer information from the system into the environment, thereby reducing the rate of complexity growth within the system. This leads to the environment-induced scrambling transition established in previous works. In this work, we identify entropy injection from the environment as a different physical process that instead enhances many-body chaos. Our setup consists of coupling a system that is already in equilibrium with one environment to another environment, which serves as an entropy reservoir and drives the system into a non-equilibrium state. When entropy flows into the system through either heat transfer or particle transfer, the effective Hilbert space explored by the system enlarges, a mechanism that can enhance many-body chaos. We explicitly demonstrate this idea by constructing a solvable complex Brownian SYK model, in which both the relaxation toward the steady state and the steady-state quantum Lyapunov exponent can be computed analytically. Our results provide a controllable mechanism for tuning quantum scrambling through entropy flow in quantum many-body systems coupled to environments.

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

AI-Driven Framework for Adaptive Water Network Management with Proof-of-Concept Implementation: Addressing Non-Revenue Water in Jordan

arXiv:2606.15709v1 Announce Type: new Abstract: Jordan faces severe water scarcity with 50\% of water produced is lost to leakage, theft and metering issues also known as non-revenue water (NRW). Traditional reactive approaches have proven insufficient for sustained NRW reduction. This paper proposes an intelligent framework integrating EPANET hydraulic modeling, digital twin technology, SCADA systems, and large language model (LLM)-based AI agents for continuous network monitoring and adaptive decision-making. The system combines real-time data streams with physics-based simulation to detect anomalies, employing retrieval-augmented generation (RAG) for policy interpretation and function calling for network control. A proof-of-concept implementation validates technical feasibility using EPYT with offline LLMs (llama3.1:8b via Ollama) on a 1,164-junction Amman district network. The system demonstrates automated hydraulic simulation, flow-based anomaly detection aligned with water distribution zone (DZ) practice, and AI-generated health reports with response times under 2 minutes and zero API costs. Burst detection relies on local flow anomaly analysis: a 30.1~L/s simulated leak produces measurable flow redistribution in 15 pipes, flagging a 15-junction cluster that localises the burst – confirming alignment with water distribution zone (DZ) monitoring practice. The framework accommodates Jordan's intermittent supply patterns and limited automation through phased implementation, offering a scalable pathway for water-scarce regions to leverage intelligent automation for NRW reduction and operational efficiency.

17.
medRxiv (Medicine) 2026-06-15

SPIRIT-CONSORT-ELM: Element-Level Assessment of Randomized Controlled Trial Reporting Using Large Language Models

Randomized controlled trials (RCTs) play a central role in assessing the benefits and harms of interventions. Incomplete reporting in RCT publications can compromise the verifiability and usefulness of RCTs. SPIRIT and CONSORT reporting guidelines aim to improve the completeness of RCT protocols and results publications, respectively. However, many RCTs are not reported completely. Checking manuscripts automatically could help authors improve the completeness of reports prior to publication. We previously annotated SPIRIT-CONSORT-TM, a corpus of 200 articles (comprising 100 protocol-results publication pairs) using 83 checklist items drawn from SPIRIT 2013 and CONSORT 2010. We also trained machine learning models to automatically assess reporting at the item level. Each checklist item can include multiple constituent elements (i.e., specific details required for that item), and an item might be considered fully reported when all of its elements are present. However, prior work does not explicitly capture or evaluate reporting at the element level. To address this gap, we extended SPIRIT-CONSORT-TM by incorporating element-level annotations and using them to assess reporting completeness (SPIRIT-CONSORT-ELM). We formulated element-level assessment as a machine reading comprehension task, operationalized through 119 questions, where each question targets a specific reporting element within a checklist item. Using the 200 articles included in SPIRIT-CONSORT-TM, two annotators independently answered 119 questions for 50 articles (25 protocol-results pairs) and resolved any discrepancies through discussion; the remaining 150 articles (75 protocol-results pairs) were assessed by a single annotator. We then developed an automated pipeline for element-level assessment using SPIRIT-CONSORT-ELM. The pipeline first applies a PubMedBERT-based model to identify sentences containing item-level reporting information, then it uses a generative large language model (LLM; GPT-5) with chain-of-thought reasoning to answer element-level questions based on the retrieved evidence. Agreement between the two annotators was high (Gwet's AC1: 0.782) and our pipeline achieved high accuracy in identifying element-level reporting evidence (F1: 0.822, Gwet's AC1: 0.796). Ablation studies indicate that chain-of-thought reasoning and the inclusion of illustrative in-context examples modestly improve LLM performance on the machine reading comprehension task. SPIRIT-CONSORT-ELM provides a benchmark for evaluating reporting guideline completeness at the element level, enabling assessment of RCT transparency beyond the simple presence or absence of checklist items and is publicly available at https://osf.io/kznx4/. The automated pipeline establishes a robust baseline for assessing RCT reporting and demonstrates potential as a practical aid for authors, reviewers, and editors to identify and address gaps in completeness and transparency of RCT reports.

18.
arXiv (math.PR) 2026-06-11

Large deviations for marked sparse random graphs with applications to interacting diffusions

arXiv:2204.08789v2 Announce Type: replace Abstract: We consider the empirical neighborhood distribution of marked sparse Erdős-Rényi random graphs, obtained by decorating edges and vertices of a sparse Erdős-Rényi random graph with i.i.d. random elements taking values on Polish spaces. We prove that the empirical neighborhood distribution of this model satisfies a large deviation principle in the framework of local weak convergence. We rely on the concept of BC-entropy introduced by Delgosha and Anantharam~(2019) which is inspired on the previous work by Bordenave and Caputo~(2015). Our main technical contribution is an approximation result that allows one to pass from graph with marks in discrete spaces to marks in general Polish spaces. As an application of the results developed here, we prove a large deviation principle for interacting diffusions driven by gradient evolution and defined on top of sparse Erdős-Rényi random graphs. In particular, our results apply for the stochastic Kuramoto model. We obtain analogous results for the sparse uniform random graph with given number of edges.

19.
arXiv (quant-ph) 2026-06-15

Computational regimes in matrix-product-state-based quantum trajectory simulations

arXiv:2606.13779v1 Announce Type: new Abstract: Efficient simulation of open quantum systems is central to modeling noisy quantum hardware and many-body dynamics. In trajectory-based tensor network methods, cost is often associated with trajectory-level quantities such as entanglement growth or bond dimension. However, the total cost of a fixed-accuracy simulation also depends on statistical sampling, and the interplay between per-trajectory complexity and sampling effort remains poorly understood. Here we introduce a cost-resolved framework for matrix product state (MPS)-based quantum trajectory simulations that decomposes total cost into memory per trajectory, runtime per trajectory, and sampling effort. We show that physically equivalent stochastic unravelings of the same Lindblad dynamics do not necessarily reduce total cost, but instead redistribute cost between trajectory complexity and statistical convergence. This trade-off is quantified by two dimensionless inflation factors: a bond dimension inflation $\alpha$ and a sampling inflation $\kappa$, which together determine the preferred unraveling under hardware-dependent memory and parallelism constraints. We provide a practical protocol for extracting $(\alpha,\kappa)$ from modest pilot simulations and demonstrate it using benchmarks across multiple noise channels. The resulting decision maps show that the computationally favorable unraveling can change with noise strength, time-step resolution, system size, and available parallelism. These results establish unraveling choice as a hardware-aware simulation design problem rather than an intrinsic optimization of trajectory entanglement alone.

20.
arXiv (quant-ph) 2026-06-11

Emergent mirror symmetry in the optimization of the central-spin quantum battery

arXiv:2606.11557v1 Announce Type: new Abstract: Quantum batteries provide a useful setting for exploring nonequilibrium many-body effects in energy storage. Here we investigate the optimization of a quantum battery based on the central-spin model. We identify two complementary structural indicators associated with the effective charging dynamics: one yields an upper bound on the average charging power, while the other characterizes the buildup of stored energy. We show that these two indicators are jointly optimized at a distinguished initial charger excitation number, which selects a particular Dicke sector of the model. At this common optimal point, the effective charging Hamiltonian becomes exactly mirror symmetric, suggesting mirror symmetry as a useful structural indicator for optimizing quantum batteries. We further show that the corresponding optimal dynamics can be closely approximated by product initial states, in particular by spin coherent states whose excitation-number distribution is centered at the symmetry-selected point. Our results establish a direct connection between charging performance, optimal-state structure, and emergent symmetry in the central-spin quantum battery, and suggest symmetry as a useful organizing principle for efficient charging in interacting many-body quantum systems.

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

Querying Counterfactuals on Tissue Graphs with Supervised Disentanglement

arXiv:2606.08493v2 Announce Type: replace-cross Abstract: Tissue graph counterfactuals ask how a cell's expression would change under altered spatial neighbor contexts. Such queries are central to predicting cell behavior in tissues, but lack a unified definition, with existing methods targeting specific intervention types or treating cells as i.i.d. In this work, we first formalize tissue graph counterfactuals as a class of spatial interventions that either rewire connections between cells (edge perturbation) or modify the expression of their neighbors (node perturbation). We then introduce Cellina (https://cellina.readthedocs.io) - a framework that uses supervised disentanglement to decompose a cell's intrinsic state from its spatial context, using the latter as a conditioning input for counterfactual predictions. Across benchmarks spanning over 2.5 million spatially-resolved cells in colorectal cancer and mouse brain, Cellina outperforms spatially-informed and non-spatial competitors in in-silico graph perturbations, disentanglement, and scalability. Additionally, we show that Cellina reveals biologically distinct cancer subdomains in an unsupervised manner and enables targeted neighbor perturbation simulations.

22.
arXiv (CS.LG) 2026-06-12

Physics-Informed Neural Networks for Chemotherapy Pharmacokinetics: Benchmarking the Clinical Estimator and Exposing Parameter Identifiability

arXiv:2606.12658v1 Announce Type: new Abstract: Physics-Informed Neural Networks (PINNs) are an attractive tool for partial-observation problems in biology, where the governing dynamics are known but some compartments cannot be measured. Chemotherapy pharmacokinetics (PK) is a clean instance: drug concentration in plasma is routinely measured, but concentration in tissue – which determines tumour kill and off-target toxicity – is not. We benchmark a PINN against the standard clinical baseline (nonlinear least-squares on the analytical biexponential plasma solution, hereafter NLS) and a physics-agnostic neural baseline (a data-only MLP) on two PK problems. On the linear two-compartment problem, NLS is near-optimal; the PINN matches it to within a small constant factor while also producing the tissue curve in a single training pass, whereas the data-only MLP fails on tissue by roughly 10x. On a Michaelis-Menten extension (saturable elimination), the biexponential closed form no longer exists, so NLS is mis-specified and silently returns meaningless rate constants. The PINN instead exposes a deeper fact: the Michaelis-Menten two-compartment model is non-identifiable from plasma alone, and the PINN reports this honestly by converging to a basin with k12 -> 0. Adding two sparse tissue observations largely resolves identifiability: across five seeds the PINN recovers k21 to within 1% of truth and Vmax, Km to within one standard-deviation bar, while k12 moves in the correct direction (0.02 -> 0.82) but remains ~2 sigma below truth – a recovery the closed-form NLS estimator cannot attempt at all, because its biexponential ansatz describes only plasma. Our claim is not that PINNs beat NLS. It is that PINNs offer a uniform recipe that ties the textbook estimator on the textbook problem, exposes structural identifiability that the textbook estimator hides, and absorbs heterogeneous measurements within a single loss.

23.
arXiv (CS.CL) 2026-06-17

PACE-RAG: Patient-Aware Contextual and Evidence-Constrained RAG for Clinical Drug Recommendation

Drug recommendation requires a deep understanding of individual patient context, especially for complex conditions like Parkinson's disease. While LLMs possess broad medical knowledge, they fail to capture the subtle nuances of actual prescribing patterns. Existing RAG methods also struggle with these complexities because guideline-based retrieval remains too generic and similar-patient retrieval often replicates majority patterns without accounting for the unique clinical nuances of individual patients. To bridge this gap, we propose PACE-RAG (Patient-Aware Contextual and Evidence-Constrained RAG). Rather than directly copying frequent medications from retrieved patients, PACE-RAG personalizes recommendations by first extracting patient-specific clinical features, retrieving cases around these features, and then refining the final prescription using the patient's current symptoms, active medication history, and focus-specific prescribing tendencies. By analyzing treatment patterns tailored to specific clinical features, PACE-RAG generates patient-specific medication recommendations along with an explainable clinical summary. Evaluated on a Parkinson's cohort and the MIMIC-IV benchmark using Llama-3.1-8B and Qwen3-8B, PACE-RAG achieved state-of-the-art performance, reaching F1 scores of 80.84% and 47.22%, respectively. These results suggest that PACE-RAG is a robust and clinically grounded framework for personalized decision support. Our code is available at: https://github.com/ChaeYoungHuh/PACE-RAG.

24.
arXiv (CS.CV) 2026-06-12

Transformer-Guided Graph Attention for Direct Cardiac Mesh Reconstruction: A Structural Digital Twin Framework

Building patient-specific cardiac models sits at the heart of precision cardiology, yet getting those models into clinical use keeps running into the same wall: mesh generation is slow, messy, and frustrating. The standard workflow – segmenting the image, running Marching Cubes, and then manually cleaning up the result – is time-consuming, inconsistent across operators, and demands specialist knowledge most clinical teams do not have. We take a fundamentally different approach. Instead of treating segmentation and mesh generation as two separate problems, we train a single end-to-end network that goes directly from a raw 3D medical image to a smooth, simulation-ready cardiac surface mesh. The core is a 3D Swin Transformer encoder-decoder that extracts volumetric features from CT or MRI volumes, paired with a Graph Attention Network (GAT) head that iteratively deforms a template mesh to fit the patient's cardiac boundary. We tested on the MM-WHS 2017 benchmark using both CT and MRI. Segmentation scores were competitive (Dice of 0.84 on CT, 0.83 on MRI), but the primary focus is mesh quality: mean Chamfer distance of 1.8 mm, with 95th-percentile surface distance below 5 mm. Every mesh is produced in a single forward pass – no Marching Cubes, no smoothing filters, no manual cleanup. We argue that for cardiac digital twin pipelines, geometric fidelity and topological correctness matter more than pixel-level Dice scores. By removing the post-processing bottleneck, this approach makes patient-specific cardiac simulation substantially more accessible for clinical use.

25.
arXiv (CS.AI) 2026-06-17

ASTEROID: A Spatiotemporal Information Transformer for Forecasting Multi-Step Time Series of Molecular Dynamics

arXiv:2606.17668v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulation is computationally demanding, particularly for large-scale systems requiring long-term analysis. Accurate forecast of the outcomes of a MD simulation is not only an attractive scientific challenge but also has substantial practical value. In this work, we developed a data-driven framework, termed ASTEROID (Advanced Spatiotemporal TransformER fOr Inferring Dynamics), that can directly predict multi-step atomic coordinates, avoiding conventional iterative integration. For this purpose, our ASTEROID reformulates MD trajectories as high-dimensional spatiotemporal sequences and integrates the Spatiotemporal Information (STI) Transformation equation into a Transformer architecture. The core innovation of ASTEROID lies in its ability to model multiscale spatiotemporal dependencies. In particular, for spatial dependencies, a local-global self-attention mechanism captures both short- and long-range interactions. For temporal dependencies, an encoder-decoder structure integrates global context with autoregressive forecasting. ASTEROID was evaluated on several quantum-mechanics derived molecular datasets. Our results indicate that ASTEROID achieved not only a higher level of accuracy in multi-step prediction than existing methods on various benchmarks, but also significantly reduced computational cost of conventional MD simulation. Moreover, the model supports iterative multi-step forecasting over an extended time scale. This work establishes a robust and generalizable data-driven paradigm for accelerating MD simulations.