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

Beyond Reward Engineering: A Data Recipe for Long-Context Reinforcement Learning

Long-context reasoning is an essential capability for large language models, particularly when they are deployed as autonomous agents that must reason over lengthy trajectories. Reinforcement learning (RL) has recently emerged as a dominant paradigm for improving this ability, yet existing work largely focuses on reward engineering while diverse training data remains scarce. We revisit this problem from a data-centric perspective and show that a simple yet effective data recipe alone, paired with a minimal outcome-based GRPO setup, suffices to substantially improve long-context reasoning. Our recipe targets three complementary task families – retrieval, multi-evidence synthesis, and reasoning – for which we construct and curate eight datasets totaling ~14K examples. Experiments on three models (Qwen3-4B/8B/30B-A3B) yield average gains of +7.2/+3.2/+6.4 points across seven long-context benchmarks, surpassing prior RL training sets. We further demonstrate that these gains transfer to agentic tasks, where continuing RL training on an agent-tuned model with our data recipe improves GAIA by +4.8 and BrowseComp by +7.0 points. We will release our datasets to facilitate future research.

02.
arXiv (quant-ph) 2026-06-19

Sparse positive maps on qutrits with exact nondecomposability thresholds and PPT-entanglement transitions

arXiv:2606.19765v1 Announce Type: new Abstract: We study a family of sparse positive maps on qutrits for which positivity, decomposability, and PPT entanglement can all be analysed explicitly. The block structure of the associated Choi matrices reduces positivity to a Hermitian biquadratic form and leads to exact positivity boundaries for three representative parametric families. For the same families we determine the exact transition between decomposable and non-decomposable maps and construct associated PPT states of two classes. The first consists of witness-adapted deformations naturally tied to the non-decomposability analysis. The second consists of analytically tractable families whose full PPT-entangled branch is detected by fixed positive maps, yielding exact thresholds between separability and bound entanglement. For the trace-preserving subclass, we further compare positivity with a recent eigenvalue bound for 2-positive maps, thereby making the gap between positivity and higher-order positivity fully explicit within this family.

03.
arXiv (CS.AI) 2026-06-24

Variational Model Merging for Pareto Front Estimation in Multitask Finetuning

arXiv:2412.08147v2 Announce Type: replace-cross Abstract: Pareto fronts are useful to find good task-mixing strategies for multitask finetuning, but they are also costly to compute. To reduce costs, recent works have used existing model merging methods to help train cheap surrogate models to estimate the Pareto fronts. However, no work has yet considered designing new model-merging methods to directly, and provably, improve the quality of Pareto fronts. Here, we fill this gap by proposing a new Bayesian approach called Variational Model Merging. In this approach, existing model-merging methods are obtained as special cases of "posterior-merging" when Gaussian posteriors are used and new model-merging strategies can be derived by using non-Gaussian posteriors. Our main theoretical result is to show that more flexible posteriors necessarily yield better estimates of Pareto fronts. For instance, a Pareto front estimate obtained by merging full-Gaussian posteriors is expected to be better than that obtained by using isotropic Gaussian posteriors. We validate the theory through extensive empirical results on vision and language transformers where better Gaussian families consistently yields better or comparable Pareto fronts. Our work is a rare instance where Bayesian ideas are used to improve Pareto analysis.

04.
arXiv (CS.LG) 2026-06-24

Hardware-Oriented Inference Complexity of Kolmogorov-Arnold Networks

arXiv:2604.03345v2 Announce Type: replace Abstract: Kolmogorov-Arnold Networks (KANs) have recently emerged as a powerful architecture for various machine learning applications. However, their unique structure raises significant concerns regarding their computational overhead. Existing studies primarily evaluate KAN complexity in terms of Floating-Point Operations (FLOPs) required for GPU-based training and inference. However, in many latency-sensitive and power-constrained deployment scenarios, such as neural network-driven non-linearity mitigation in optical communications or channel state estimation in wireless communications, training is performed offline and dedicated hardware accelerators are preferred over GPUs for inference. Recent hardware implementation studies report KAN complexity using platform-specific resource consumption metrics, such as Look-Up Tables, Flip-Flops, and Block RAMs. However, these metrics require a full hardware design and synthesis stage that limits their utility for early-stage architectural decisions and cross-platform comparisons. To address this, we derive generalized, platform-independent formulae for evaluating the hardware inference complexity of KANs in terms of Real Multiplications (RM), Bit Operations (BOP), and Number of Additions and Bit-Shifts (NABS). We extend our analysis across multiple KAN variants, including B-spline, Gaussian Radial Basis Function (GRBF), Chebyshev, and Fourier KANs. The proposed metrics can be computed directly from the network structure and enable a fair and straightforward inference complexity comparison between KAN and other neural network architectures.

05.
arXiv (CS.CL) 2026-06-12

BLUEmed: Retrieval-Augmented Multi-Agent Debate for Clinical Error Detection

Terminology substitution errors in clinical notes, where one medical term is replaced by a linguistically valid but clinically different term, pose a persistent challenge for automated error detection in healthcare. We introduce BLUEmed, a multi-agent debate framework augmented with hybrid Retrieval-Augmented Generation (RAG) that combines evidence-grounded reasoning with multi-perspective verification for clinical error detection. BLUEmed decomposes each clinical note into focused sub-queries, retrieves source-partitioned evidence through dense, sparse, and online retrieval, and assigns two domain expert agents distinct knowledge bases to produce independent analyses; when the experts disagree, a structured counter-argumentation round and cross-source adjudication resolve the conflict, followed by a cascading safety layer that filters common false-positive patterns. We evaluate BLUEmed on a clinical terminology substitution detection benchmark under both zero-shot and few-shot prompting with multiple backbone models spanning proprietary and open-source families. Experimental results show that BLUEmed achieves the best accuracy (69.13%), ROC-AUC (74.45%), and PR-AUC (72.44%) under few-shot prompting, outperforming both single-agent RAG and debate-only baselines. Further analyses across six backbone models and two prompting strategies confirm that retrieval augmentation and structured debate are complementary, and that the framework benefits most from models with sufficient instruction-following and clinical language understanding.

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

When Rules Learn: A Self-Evolving Agent for Legal Case Retrieval

arXiv:2606.17220v1 Announce Type: new Abstract: Legal case retrieval remains challenging due to the complexity of legal language and the need for precise lexical alignment between queries and relevant cases. Although dense retrieval models have achieved notable progress, empirical studies show that BM25 continues to serve as a strong baseline in this domain. It motivates us to propose a self-evolving framework for rule-driven query rewriting that enhances BM25 without any parameter training. The framework equips an LLM-based agent with an automatic evaluation environment, enabling it to iteratively create rewriting rules, plan validation experiments over rule combinations, and eliminate ineffective rules based on historical feedbacks. We evaluate our method on the Chinese legal case retrieval benchmark LeCaRD-v2. Experimental results demonstrate that the proposed framework outperforms non-evolutionary baselines, including human-designed rules and greedy rule selection, particularly when powered by a highcapacity core LLM. We also conduct detailed analyses to investigate the mechanisms underlying self-evolution. Our findings reveal that LLM's capabilities to leverage previous experimental results and its intrinsic knowledge of rule elimination play critical roles in refining the rule set via self-evolution.

07.
medRxiv (Medicine) 2026-06-18

Hard to Halt: Automation Bias in Agent-Driven Sequencing Prior Authorization Workflows

Purpose: Prior authorization (PA) for exome or genome sequencing is a time-consuming process that impedes timely rare disease diagnosis. Large language model-based browser agents offer potential for automating these workflows, but their clinical reliability remain uncharacterized. Methods: We developed a sandbox compromising a simulated ES/GS PA submission payer portal and a synthetic EHR containing 836 patient records spanning compliant profiles and deficient profiles with different types of issues. Gemini 3 Pro, Gemini 3 Flash, and Claude Opus 4.5 were evaluated on task completion rate, form completion accuracy, and appropriate withholding for deficient profiles. Results: Larger models achieved much higher task completion rates (Gemini 3 Pro 95.45%, Claude Opus 4.5 93.67%) compared to Gemini 3 Flash (56.05%), but nearly universally failed to withhold submission for deficient profiles whereas Gemini 3 Flash ironically demonstrated superior withholding performance (17.33%). In a non-agentic setting, Gemini 3 Pro correctly identified 91% of the issues in deficient profiles, indicating that withholding failure is attributable to the browser interaction rather than the model's reasoning limitations. Conclusion: Current LLM-based browser agents exhibit a systematic bias towards form submission that poses risks in PA workflows. A modular, multi-agent architecture with human supervision is necessary for a safe clinical deployment.

08.
arXiv (quant-ph) 2026-06-24

The $\omega$-Effect from a Multimode Squeezed Graviton State

arXiv:2606.24613v1 Announce Type: cross Abstract: The $\omega$-effect in entangled neutral-meson systems provides a sensitive probe of CPT violation induced by quantum-gravitational environments. In open quantum systems, interactions with inaccessible gravitational degrees of freedom can render the reduced meson dynamics non-unitary, causing the CPT operator to become ill-defined, even when the underlying microscopic Hamiltonian is CPT invariant. We present a microscopic derivation of the $\omega$-effect arising from a multimode squeezed gravitational environment generated by an axion cloud around a Kerr black hole. Using the Takagi decomposition of the associated complex symmetric squeezing kernel, the graviton field is expressed in terms of independent squeezed supermodes possessing anomalous correlators. These correlators provide a microscopic quantum counterpart of the stochastic fluctuations that appear in earlier D-particle foam descriptions of the $\omega$-effect, replacing phenomenological variances of flavour-changing D-particle recoil by calculable graviton correlation functions. After tracing over the graviton bath, the anomalous correlators and the weak-interactions-induced mixing combine to generate transitions between the antisymmetric and symmetric two-meson sectors. This results in a small exchange-symmetric admixture, parametrised by $\omega$, in the otherwise antisymmetric EPR state. We obtain an explicit expression for $\omega$ in terms of a sum over Takagi supermodes weighted by their squeezing amplitudes and phases together with the weak-interaction flavour-mixing matrix element. The resulting framework suggests that the $\omega$-effect may be a generic signature of non-classical states of gravitational environments, extending beyond the specific axion-cloud scenario considered here. The observability of the $\omega$-effect from other astrophysical and microscopic black-hole sources is discussed.

09.
arXiv (quant-ph) 2026-06-16

Flux magnetism in a strongly interacting dipolar lattice supersolid under tunable gauge fields

arXiv:2509.05058v2 Announce Type: replace-cross Abstract: Supersolidity and magnetism are fundamental phenomena characterizing strongly correlated matter. Here we unveil a mechanism that directly connects these two regimes and can be experimentally accessed in ultracold atomic systems. Specifically, we exploit the distinctive properties of magnetic lanthanide atoms trapped in a one-dimensional anti-magic wavelength optical lattice. This platform enables a realistic implementation of a triangular Bose-Hubbard ladder featuring two key ingredients: strong long-range interactions and tunable gauge fields. Owing to these properties, our numerical analysis reveals a robust lattice supersolid regime with finite fluxes in each triangular plaquette. Remarkably, we show that the density modulation of the supersolid phase and a finite gauge field induce magnetic ordering of the fluxes, forming ferromagnetic and ferrimagnetic patterns. Our results thus reveal a fascinating quantum effect that bridges supersolidity and magnetism.

10.
arXiv (CS.CL) 2026-06-17

When Multiple Scripts Matter: Evaluating ASR in Clinical Settings

Automatic speech recognition (ASR) in non-English clinical settings is challenged by multiscript variability, where the same term may appear in multiple valid orthographic forms. Conventional string-matching evaluation metrics often underestimate ASR performance by treating orthographic variants as errors. To address this issue, we introduce MultiClin, a clinical ASR benchmark designed to evaluate robustness to multiscript variability. Experiments across diverse ASR models show that multiscript-aware evaluation provides a fairer assessment of recognition quality than conventional single-reference evaluation. We further investigate the impact of script consistency during training and find that inconsistent script mappings increase orthographic uncertainty and hinder model convergence, with a balanced 50% mapping ratio producing the highest entropy. In contrast, script unification consistently yields the best ASR performance. Our dataset and code are publicly available at: https://github.com/aitrics-ronaldo/Interspeech_MultiClin.

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

MedLatentDx: Latent Multi-Agent Communication for Cross-Hospital Rare-Disease Diagnosis

Rare diseases affect over $300$ million patients across more than $7{,}000$ conditions, yet no single hospital encounters enough cases of any one condition for reliable diagnosis. Cross-hospital collaboration could help by allowing a diagnosing institution to use distributed, case-specific diagnostic evidence, but privacy regulations restrict the transmission of identifiable clinical text across institutional boundaries. This setting raises two challenges: existing medical agent systems often rely on textual evidence exchange, while raw latent states such as hidden states and KV caches may still reveal prompt-derived clinical content. We introduce MedLatentDx, a latent multi-agent communication framework in which hospital agents keep private clinical records and retrieved cases local, and send compact latent KV blocks to a host agent for rare-disease diagnosis. MedLatentDx supports two deployment settings: same-backbone hospital agents use latent KV distillation, while hospitals with different LLM backbones use cross-family latent alignment. On CrossRare-Bench, a self-built large-scale rare-disease benchmark with hospital-level partitions, MedLatentDx improves cross-hospital diagnostic performance while reducing reconstructable clinical content relative to raw-latent communication baselines.

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

Entropic order parameters and topological holography

arXiv:2512.24225v2 Announce Type: replace-cross Abstract: We show that the symmetry topological field theory (SymTFT) construction, also known as the topological holography, provides a natural and intuitive framework for the entropic order parameter characterising phases with (partially) broken symmetries. Various examples of group and non-invertible symmetries are studied. In particular, the origin of the distinguishability of the vacua resulting from spontaneously broken non-invertible symmetries is made manifest with an information-theoretic perspective, where certain operators in the SymTFT are excluded from observation.

13.
arXiv (CS.CV) 2026-06-18

SuperCarver: Texture-Consistent 3D Geometry Super-Resolution for High-Fidelity Surface Detail Generation

Conventional production workflow of high-precision mesh assets necessitates a cumbersome and laborious process of manual sculpting by specialized 3D artists/modelers. The recent years have witnessed remarkable advances in AI-empowered 3D content creation for generating plausible structures and intricate appearances from images or text prompts. However, synthesizing realistic surface details still poses great challenges, and enhancing the geometry fidelity of existing lower-quality 3D meshes (instead of image/text-to-3D generation) remains an open problem. In this paper, we introduce SuperCarver, a 3D geometry super-resolution pipeline for supplementing texture-consistent surface details onto a given coarse mesh. We start by rendering the original textured mesh into the image domain from multiple viewpoints. To achieve detail boosting, we construct a deterministic prior-guided normal diffusion model, which is fine-tuned on a carefully curated dataset of paired detail-lacking and detail-rich normal map renderings. To update mesh surfaces from potentially imperfect normal map predictions, we design a noise-resistant inverse rendering scheme through deformable distance field. Experiments demonstrate that our SuperCarver is capable of generating realistic and expressive surface details depicted by the actual texture appearance, making it a powerful tool to both upgrade historical low-quality 3D assets and reduce the workload of sculpting high-poly meshes.

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

Representation Forcing for Bottleneck-Free Unified Multimodal Models

Unified multimodal models (UMMs) aim to handle perception and generation in a single model. Yet existing UMMs still rely on a frozen, separately pretrained VAE for image generation, imposing a structural bottleneck. Naively removing it introduces a quality gap, as the model must learn both high-level structure and low-level details from raw pixels. In this paper, we propose Representation Forcing (RF), a technique that closes this gap by making representation prediction a native capability of the model. Concretely, RF forces the decoder to autoregressively predict visual representations as intermediate tokens before pixels; these tokens then stay in context to guide pixel diffusion within the same backbone. By turning representations from perception outputs into generation targets, RF eliminates the need for any external generative latent space. We find that RF benefits both understanding and generation. On image generation, our pixel-space model with RF matches state-of-the-art VAE-based unified models. On image understanding, pixel-space RF generally outperforms its VAE-based variant. Together, these results offer an effective step toward end-to-end, bottleneck-free UMMs.

15.
arXiv (CS.LG) 2026-06-16

Stochastic-Dimension Frozen Sampled Neural Network for High-Dimensional Gross-Pitaevskii Equations on Unbounded Domains

arXiv:2604.09361v4 Announce Type: replace Abstract: This paper introduces the Stochastic-Dimension Frozen Sampled Neural Network (SD-FSNN), a novel computational framework for solving high-dimensional Gross-Pitaevskii equation (GPE) on unbounded domain. The proposed method circumvents the curse-of-dimensionality that plagues traditional discretizations and the computational bottlenecks of gradient-based neural network solvers through a synergistic combination of techniques. First, a prescribed Gaussian envelope encodes the far-field decay of the wavefunction, enabling a space-time separation where the spatial approximation is handled by a frozen, single-hidden-layer neural network with data-driven sampled features. This yields a gradient-free formalism where spatial derivatives are analytically precomputed and time-dependence is evolved via reduced ODEs. Second, a stochastic-dimension sampler provides a conditionally unbiased estimate of the spatial operator by evaluating only a small subset of spatial dimensions at each time step, essentially reducing computational and memory costs. Discrete conservation laws are also enforced, ensuring long-term stability. Extensive numerical experiments on GPE in up to 1000 dimensions demonstrate that SD-FSNN achieves significantly higher accuracy and efficiency compared to state-of-the-art methods, including PINNs, randomized feature methods, and tensor-network approaches. The results confirm that SD-FSNN effectively mitigates the Kolmogorov $n$-width barrier for frozen-basis models on structured solution manifolds.

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

Probing, Fusion, and Trustworthiness: A Systematic Evaluation of Foundation Model Representations for Multimodal Cancer Analysis

arXiv:2606.17115v1 Announce Type: cross Abstract: Foundation models (FMs) have emerged as powerful representation extractors for medical data, yet their generalizability to datasets under distribution shift remains underexplored. This work systematically evaluates FM-based representations on a suite of computational pathology tasks across two real-world commercial cohorts, IH-BC and IH-NSCLC, drawn from the licensed in-house (IH) oncology dataset. The analysis focuses on two modalities, whole-slide images and transcriptomic profiles, drawn from the IH multimodal data. We first benchmark unimodal probing performance across five FMs on eight downstream classification tasks, and find that image and omics representations carry complementary predictive signals. Then we investigate whether multimodal fusion can yield additional gains over unimodal baselines by comparing three image-omics fusion strategies built on paired representations. The trustworthiness of selected unimodal and multimodal pipelines is further assessed through conformal prediction. Our results show that FM representations achieve competitive performance on out-of-distribution data and that multimodal fusion helps mainly when no single modality dominates the signal. Conformal prediction reveals that in the majority of cases where a point prediction fails, the true diagnosis remains recoverable within the prediction set, reinforcing the value of uncertainty-aware inference for clinical support.

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

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

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

18.
PLOS Computational Biology 2026-06-22

TCRBinder: Unified pre-trained language model with paired-chain synergy for predicting T-cell receptor binding specificity

Authors:

by Weihe Dong, Qiang Yang, Long Xu, Xiaokun Li, Kuanquan Wang, Suyu Dong, Gongning Luo, Xianyu Zhang, Tiansong Yang, Xin Gao, Guohua Wang Deciphering how human T cells recognise peptide-HLA (pHLA) complexes underpins next-generation vaccines and personalised immunotherapies, yet extreme sequence diversity and paired-chains interdependence still hamper reliable in silico prediction of T-cell receptor (TCR) specificity. To overcome these hurdles, we built TCRBinder, a paired-chain-aware deep model with a multi-branch encoder that routes each molecular component through dedicated transformer-based modules to capture contextual signals in both HLA pseudo-sequences and antigenic peptides while simultaneously processing the TCR α and β chains. This design captures the synergistic interaction between paired chains to emulate peptide-HLA-TCR (PHT) interactions and expose residue-level contact motifs. Across PHT and peptide-TCR (pTCR) benchmarks, the model delivered state-of-the-art performance (AUC-ROC = 0.911, AUPR = 0.791 for the PHT task) and remained superior on multiple independent datasets. We tracked the dynamics of clonal expansion and, in a large SARS-CoV-2 repertoire containing completely unseen peptides, improved the AUC-ROC by up to 16.3% over the leading alternatives. Moreover, TCRBinder provided mechanistic insights by pinpointing contact hotspots and quantifying residue contributions to binding probability. These capabilities position TCRBinder as a versatile tool for rational antigen discovery, immunotherapy stratification, and neoantigen vaccine design.

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

Approximate Structured Diffusion for Sequence Labelling

Sequence labelling, a core task of Natural Language Processing (NLP), consists in assigning each token of an input sentence a label. From a Machine Learning point of view, sequence labelling is often cast as a Linear-Chain Conditional Random Field (CRF) parametrised by a neural network. While this approach gives good empirical results, CRFs assume a finite decision span (eg label bigrams) which can limit their expressivity and hurt performance when long-range dependencies are required. We show we can leverage diffusion to train a CRF conditioned on an entire label sequence, with the caveat that the condition is on a noisy version of labels. We show experimentally that this method, in conjunction with approximate CRF inference, improves label accuracy with a 16.5% error reduction for POS-tagging.

20.
arXiv (quant-ph) 2026-06-15

Reaffirming a Challenge to Bohmian Mechanics

arXiv:2509.06584v4 Announce Type: replace Abstract: In our recent work, we reported the first measurement of the speed of tunnelling particles using a coupled waveguide system. The measured speed is operationally defined through a comparison of two orthogonal motions in a coupled waveguide system, is compatible with the standard definition of dwell time and with the Büttiker-Landauer tunnelling time, and does not presuppose a trajectory picture. Here we respond to objections raised in comments, referee reports, preprints, and articles. We distinguish two questions that are often conflated: whether Bohmian mechanics reproduces the measured density, and whether the standard guiding equation assigns the correct state of motion to the particles. The first point follows under the usual quantum equilibrium assumptions. The second is a separate physical assumption, since the standard guiding equation does not follow from the Schrödinger equation alone. We argue that, in the evanescent regime, the state of motion assigned by the standard guiding equation is in disagreement with the measured speed. To make the distinction explicit, we also present a bidirectional Bohmian model that reproduces the same stationary density while assigning finite speeds compatible with the speed inferred in the evanescent regime.

21.
arXiv (CS.CL) 2026-06-16

MedSynth: Realistic, Synthetic Medical Dialogue-Note Pairs

Physicians spend significant time documenting clinical encounters, a burden that contributes to professional burnout. To address this, robust automation tools for medical documentation are crucial. We introduce MedSynth – a novel dataset of synthetic medical dialogues and notes designed to advance the Dialogue-to-Note (Dial-2-Note) and Note-to-Dialogue (Note-2-Dial) tasks. Informed by an extensive analysis of disease distributions, this dataset includes over 10,000 dialogue-note pairs covering over 2000 ICD-10 codes. We demonstrate that our dataset markedly enhances the performance of models in generating medical notes from dialogues, and dialogues from medical notes. The dataset provides a valuable resource in a field where open-access, privacy-compliant, and diverse training data are scarce. Code is available at https://github.com/ahmadrezarm/MedSynth/tree/main and the dataset is available at https://huggingface.co/datasets/Ahmad0067/MedSynth.

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

Learning-Augmented Approximation for Unrelated-Machines Makespan Scheduling

arXiv:2606.13133v1 Announce Type: cross Abstract: Recently, Antoniadis et al. (ICLR 2025) proposed a framework for incorporating predictions to approximate NP-hard selection problems. Despite its simplicity, this approach tightly matches theoretical lower bounds, making its generalization highly compelling. We address an open question raised in the work of Antoniadis et al., concerning the extension of this approach to other important problems outside the class of selection problems, such as scheduling. We develop a learning-augmented algorithm for the makespan minimization problem on unrelated machines, denoted by $R\|C_{\max}$. By using predictions of heavy job assignments, we achieve a polynomial-time $(1+\varepsilon)$-approximation for accurate predictions that smoothly degrades to a worst-case 2-approximation as the error increases. We conclude our work with an empirical analysis of our method.

23.
bioRxiv (Bioinfo) 2026-06-12

The Geometry of Allostery: A Laplacian Minor Hierarchy for Many-Body Protein Communication

Quantifying how cooperative, many-body relationships drive allostery in protein networks remains a major challenge. To address this, we develop the Laplacian minor hierarchy, a mathematical framework that characterizes the geometric invariants of a protein network. Lower-order minors yield standard metrics including the partition function and effective distances, whereas higher-order minors define novel topological measures: cooperation indices, each bounded between zero and one, that characterize pathway correlations at increasing levels of complexity, the third-order minor determines whether allosteric pathways are correlated or uncorrelated, and the fourth-order minor quantifies how distinct pathways communicate through intermediary residues. We apply this framework to analyze the evolutionary adaptation of the PSD95pdz3 domain from Class I to Class II ligand specificity via mutations G330T and H372A. The cooperation index demonstrates a distinct evolutionary hierarchy: the G330T mutation establishes distributed pathway couplings that the H372A mutation subsequently exploits, whereas H372A alone produces minimal global changes. Furthermore, the fourth-order analysis identifies His317 as a critical intermediary node bridging the class-switching (330-372) and class-bridging (330-400) allosteric pathways. These results demonstrate that allosteric dependencies emerge only when mutations accumulate in specific combinations, with a hierarchical organization of pathways structured around position 330 and intermediary nodes His317 and Phe400. Rather than predicting allosteric mechanisms, this framework provides a mechanistic explanation for why and how allostery emerges during protein evolution.

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

Thermodynamic assessment of machine learning models for solid-state synthesis prediction

arXiv:2602.04075v2 Announce Type: replace-cross Abstract: Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning from large databases of successfully synthesized materials. Here, we assess the alignment of several recently introduced synthesis prediction models with material and reaction thermodynamics, quantified by the energy with respect to the convex hull and a metric accounting for thermodynamic selectivity of enumerated synthesis reactions. A dataset of successful synthesis recipes was used to determine the likely bounds on both quantities beyond which materials can be deemed unlikely to be synthesized. With these bounds as context, thermodynamic quantities were computed using the CHGNet foundation potential for thousands of new hypothetical materials generated using the Chemeleon generative model. Four recently published machine learning models for synthesizability prediction were applied to this same dataset, and the resultant predictions were considered against computed thermodynamics. We find these models generally overpredict the likelihood of synthesis, but some model scores do trend with thermodynamic heuristics, assigning lower scores to materials that are less stable or do not have an available synthesis recipe that is calculated to be thermodynamically selective. In total, this work identifies existing gaps in machine learning models for materials synthesis and introduces a new approach to assess their quality in the absence of extensive negative examples (failed syntheses).

25.
PLOS Computational Biology 2026-06-22

Beyond the canonical: The role of post-transcriptional regulation in drug-target interaction prediction

by Md Istiaq Ansari, Khandakar Tanvir Ahmed, Debby D. Wang, Kirill Medvedev, Wei Zhang Protein isoforms produced from the same gene through post-transcriptional regulatory mechanisms, such as alternative splicing, can substantially alter protein structure and function, including drug-binding properties. However, most existing drug-target interaction (DTI) and drug-target affinity (DTA) prediction models rely exclusively on a single representative protein sequence per gene, typically the canonical or longest isoform, thereby overlooking the functional diversity introduced by alternative isoforms. This assumption can introduce bias, limit generalizability, and compromise the biological validity of model predictions. In this study, we systematically investigate the impact of protein isoform variation on DTI prediction accuracy. Our results show that substituting the canonical sequence with an alternative isoform often leads to substantial declines in predictive performance. Structural and binding affinity analyses further reveal that these discrepancies are frequently associated with changes in predicted binding-site configurations, which we further examine through controlled perturbations of binding-site residues. These experiments suggest that even subtle alterations in binding regions can lead to inconsistent DTI predictions. Overall, our findings uncover a critical limitation in current DTI modeling frameworks and underscore the importance of incorporating isoform-specific information to better reflect biological reality and improve therapeutic relevance. The codes and datasets are available at https://github.com/compbiolabucf/DTIVariant.