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01.
arXiv (CS.CV) 2026-06-24

Emotion Diffusion Classifier with Adaptive Margin Discrepancy Training for Facial Expression Recognition

Facial Expression Recognition (FER) is essential for human-machine interaction, as it enables machines to interpret human emotions and internal states from facial affective behaviors. Although deep learning has significantly advanced FER performance, most existing deep-learning-based FER methods rely heavily on discriminative classifiers for fast predictions. These models tend to learn shortcuts and are vulnerable to even minor distribution shifts. To address this issue, we adopt a conditional generative diffusion model and introduce the Emotion Diffusion Classifier (EmoDC) for FER, which demonstrates enhanced adversarial robustness. However, retraining EmoDC using standard strategies fails to penalize incorrect categorical descriptions, leading to suboptimal recognition performance. To improve EmoDC, we propose margin-based discrepancy training, which encourages accurate predictions when conditioned on correct categorical descriptions and penalizes predictions conditioned on mismatched ones. This method enforces a minimum margin between noise-prediction errors for correct and incorrect categories, thereby enhancing the model's discriminative capability. Nevertheless, using a fixed margin fails to account for the varying difficulty of noise prediction across different images, limiting its effectiveness. To overcome this limitation, we propose Adaptive Margin Discrepancy Training (AMDiT), which dynamically adjusts the margin for each sample. Extensive experiments show that AMDiT significantly improves the accuracy of EmoDC over the baseline model with standard denoising diffusion training under 100-step evaluations. Additionally, AMDiT-enhanced EmoDC has better generalization and robustness than state-of-the-art discriminative classifiers.

02.
arXiv (CS.LG) 2026-06-12

Retrieval-Augmented Foundation Models for Water Level Prediction in the Everglades

arXiv:2508.04888v2 Announce Type: replace Abstract: Accurate water level forecasting in the Everglades is essential for flood mitigation, drought management, water resource planning, and biodiversity conservation. While recent time-series foundation models have shown strong performance on generic tasks (represented in their pre-training), their effectiveness in domain-specific applications remains insufficiently understood. In this work, we curate a domain-specific dataset for water-level forecasting in the Everglades and observe that the performance of current state-of-the-art models remains limited. To address this gap, we leverage a retrieval-augmented mechanism that retrieves analogous multivariate hydrological episodes from an external archive of historical observations to enrich the input context of those pre-trained models. We study two retrieval strategies, statistical similarity-based retrieval and mutual information-based retrieval, and analyze how incorporating retrieved historical contexts affects predictive performance. Extensive experiments show that retrieval augmentation consistently improves long-horizon water level forecasts and yields disproportionately larger gains during extreme events, which is particularly critical for environmental decision-making. Our study provides empirical evidence that analog-based retrieval can benefit pretrained time-series foundation models in environmental science, offering practical insights into their strengths, limitations, and failure modes when applied to hydrological forecasting in the Everglades. Although evaluated in the Everglades, the proposed framework is general and can be applied to other hydrological systems given time series data. The code and data have been made publicly available at https://github.com/rahuul2992000/WaterRAF.

03.
bioRxiv (Bioinfo) 2026-06-14

Structural Analysis of Prostate Cancer N-Glycans Using Graph-Based Structural Metrics

The N-linked glycans are structurally complex carbohydrate modifications that regulate protein folding, immune recognition, and cellular signaling, and their expression is extensively remodeled during cancer progression, making them promising biomarkers. In this study, prostate cancer-associated N-glycans from a range of relevant peer-reviewed studies were curated and digitized to develop a versatile computational framework that quantitatively encodes their spatial complexity across diverse biological systems. We invented two indices – the Distance & Connectivity Index (DCI) and the Position & Composition Index (PCI) – to capture the spatial information in N-glycans as layered architectures, enabling calculation of residue-level path lengths, branching structure, and compositional diversity. DCI summarizes glycan structure as both a scalar and matrix representation, while PCI does the same but also captures monosaccharide diversity, linkage heterogeneity, and cross-layer branching features. These metrics were computed with GlycoAssessor, an open-source platform that extracts information for the DCI and PCI from glycans drawn via Symbol Nomenclature for Glycans (SNFG) notation. Principal Component Analysis (PCA) was applied to evaluate whether glycans from prostate cancer tissues cluster distinctly in a disease-relevant manner. Results show that the spatial information in N-glycans: (1) increased in a multi-dimensional, non-linear manner, (2) objectively segregated structural themes, (3) could function as a potential prostate cancer biomarker that is distinct from mass-to-charge ratio and relative abundance, and (4) could objectively quantify novel subtype classifications of glycans associated with disease states and progression.

04.
arXiv (CS.AI) 2026-06-25

Learning Non-Vacuous Generalization Bounds from Optimization

arXiv:2206.04359v3 Announce Type: replace-cross Abstract: One of the fundamental challenges in the deep learning community is to theoretically understand how well a deep neural network generalizes to unseen data. However, current approaches often yield generalization bounds that are either too loose to be informative of the true generalization error or only valid to the compressed nets. In this study, we present a simple yet non-vacuous generalization bound from the optimization perspective. We achieve this goal by leveraging that the hypothesis set accessed by stochastic gradient algorithms is essentially fractal-like and thus can derive a tighter bound over the algorithm-dependent Rademacher complexity. The main argument rests on modeling the discrete-time recursion process via a continuous-time stochastic differential equation driven by fractional Brownian motion. Numerical studies demonstrate that our approach is able to yield plausible generalization guarantees for modern neural networks such as ResNet and Vision Transformer, even when they are trained on a large-scale dataset (e.g. ImageNet-1K).

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

Towards Scalable Customization and Deployment of Multi-Agent Systems for Enterprise Applications

Large language model (LLM)-based multi-agent systems demonstrate strong performance on complex reasoning and task execution, enabling broad enterprise applications. However, production deployment remains challenging due to domain-specific customization requirements and high latency and inference costs in agentic workflows. We propose a unified framework for customization and efficient deployment of multi-agent systems in real-world settings. The first stage, Agentic Model Customization, combines continual pretraining, supervised fine-tuning, and preference optimization to adapt a compact model to specialized domains while retaining strong agentic capabilities. The second stage, Inference Optimization, integrates speculative decoding and FP8 quantization with targeted calibration to enable cost-efficient serving with minimal quality loss. Across enterprise workloads, our framework enables rapid domain adaptation and achieves a 4.48x speedup in throughput while maintaining performance and improving robustness on long-tail scenarios.

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

Comparing Linear Probes with Mahalanobis Cosine Similarity

arXiv:2606.19603v1 Announce Type: new Abstract: Linear probes are widely used in interpretability research and often compared by cosine similarity. The Mahalanobis cosine similarity (MCS) between two directions, which reweights the inner product by test data covariance, is a natural task-aware refinement. Ying et al. (2026) report that a probe's MCS to a reference probe trained on the out-of-distribution (OOD) data near-perfectly linearly predicts the probe's OOD AUROC (R^2 = 0.98). Here, we extend this empirical finding across models, layers, and concept domains, and prove this general phenomenon in closed form: For balanced classes whose projections are Gaussian, OOD AUROC and MCS to the reference probe are linear because both are sigmoid-shaped functions of the probe's signal-to-noise ratio (SNR) on the test data. The theory also predicts when this linearity fails, which we verify empirically. MCS offers a theoretically grounded and empirically effective alternative to Euclidean cosine similarity for comparing linear probes.

07.
arXiv (CS.CL) 2026-06-25

How Pragmatics Shape Articulation: A Computational Case Study in STEM ASL Discourse

Most state-of-the-art sign language models are trained on interpreter or isolated vocabulary data, which overlooks the variability that characterizes natural dialogue. However, human communication dynamically adapts to contexts and interlocutors through spatiotemporal changes and articulation style. This specifically manifests itself in educational settings, where novel vocabularies are used by teachers, and students. To address this gap, we collect a motion capture dataset of American Sign Language (ASL) STEM (Science, Technology, Engineering, and Mathematics) dialogue that enables quantitative comparison between dyadic interactive signing, solo signed lecture, and interpreted articles. Using continuous kinematic features, we disentangle dialogue-specific entrainment from individual effort reduction and show spatiotemporal changes across repeated mentions of STEM terms. On average, dialogue signs are 24.6%-44.6% shorter in duration than the isolated signs, and show significant reductions absent in monologue contexts. Finally, we evaluate sign embedding models on their ability to recognize STEM signs and approximate how entrained the participants become over time. Our study bridges linguistic analysis and computational modeling to understand how pragmatics shape sign articulation and its representation in sign language technologies.

08.
Nature (Science) 2026-06-17

Lethal plague outbreaks in Lake Baikal hunter-gatherers 5,500 years ago

Plague is among the most devastating diseases in human history1. However, early strains of the plague-causing bacterium Yersinia pestis lacked virulence factors that are required for the bubonic form until around 3,800 years ago2,3. Consequently, the morbidity and mortality of early plague strains remain unclear. Here we describe early plague strains that are associated with two phases of outbreaks among mid-Holocene hunter-gatherers near Lake Baikal in southeast Siberia, beginning from about 5,500 years ago. These outbreaks occur across four hunter-gatherer cemeteries, with a 39% detection rate for plague infection. By reconstructing kinship pedigrees, we show that small familial groups were affected, consistent with human-to-human spread of disease, and that the first outbreak occurred within a single generation. The infections appear to have resulted in acute mortality, especially among children (aged 8 to 11 years). We further note functional differences, including in the ypm superantigen locus, which is also present in present day Yersinia pseudotuberculosis. The new strains diverge ancestrally to known Y. pestis and constrain the timing of its emergence, indicating that this happened before approximately 5,700 years ago. These findings show that plague outbreaks happened earlier than previously thought and were indeed lethal. We contend that the occurrence of outbreaks among mid-Holocene hunter-gatherer communities well outside the sphere of Late Neolithic Europe challenges the notion that higher population densities and lifestyle changes during the Neolithic agricultural transition were prerequisites for plague epidemics. Analyses of ancient DNA from hunter-gatherers near Lake Baikal in southeast Siberia around 5,500 years ago indicate that highly virulent Yersinia pestis emerged earlier than previously estimated, far from the next known cases of infection in Late Neolithic Europe.

09.
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.

10.
Nature (Science) 2026-06-17

How the zebrafish brain weaves recent experiences into future decisions

作者: 未知作者

Animals often use recent experience to guide future choices. Whole-brain imaging in larval zebrafish (Danio rerio) reveals a dedicated neural circuit that governs history-biased decisions: the thalamus maintains the most recent event as a stable pattern of neuronal activity, and the brainstem integrates recent experiences into a continuous signal that biases future action. Whole-brain calcium imaging in the zebrafish reveals how information about events in the recent past drives future behaviour.

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

Position: AI Must Become Planet-Centered, Not Just Human-Centered

arXiv:2606.13704v1 Announce Type: cross Abstract: This position paper argues that contemporary AI paradigms are insufficient for supporting complex global goals and introduces Planet-Centered AI (PCAI) as a design philosophy and research agenda that reorients AI toward planetary-scale socio-ecological systems and their long-term trajectories. A planet-centered approach is grounded in systems thinking, treating Earth as an interconnected whole of which humans are part. We diagnose recurring limitations across AI frameworks, many of which remain human-centered, and show why these become especially consequential under current planetary conditions characterized by systemic risk, non-stationarity, and deep uncertainty. We then articulate how PCAI reshapes the AI lifecycle, from problem formulation and model design to evaluation and deployment, by emphasizing alignment with global agendas, developing system-aware AI foundations, trajectory-oriented evaluation, and monitorability. Finally, we advance a falsifiable claim: AI systems optimized without explicit consideration of systemic consequences are more likely to exacerbate systemic instability than to mitigate it.

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

RepNet: Tackling spectral bias in deep neural networks via parameter reparameterization

arXiv:2606.16575v1 Announce Type: new Abstract: Deep neural networks (DNNs) have achieved remarkable success in scientific computing, yet they often suffer from spectral bias in capturing oscillatory and multiscale behaviors. In this study, we investigate this limitation by examining the failure of shallow ReLU neural networks in fitting high-frequency functions. This observation identifies two important factors in resolving rapid oscillations: the initial slope scale and the distribution of partition points induced by the networks. Motivated by this analysis, we propose RepNet, a reparameterized DNN model for ReLU and tanh networks designed for high-frequency and multiscale problems. The key idea is to reparameterize the weights and biases in the first hidden layer, which enables effective control of the initial slope scale and provides an appropriate distribution of the initial partition points. Furthermore, treating the reparameterized weights and biases as trainable parameters allows the DNN to achieve adaptive frequency scaling during training. In addition, we derive quantitative estimates for the output and slope magnitudes of the reparameterized DNN to guide the initialization of the proposed method. Numerical experiments, including multiscale one- and four-dimensional function approximation, forward and inverse PDE problems in combination with physics-informed neural networks (PINNs), and operator learning, demonstrate that RepNet improves the predicted accuracy of vanilla DNNs in capturing highly oscillatory features with slightly additional computational cost. These results indicate that RepNet provides an effective and flexible approach for overcoming spectral bias and applying DNNs to multiscale problems.

13.
bioRxiv (Bioinfo) 2026-06-08

HydraMPP: A lightweight library for distributed massive parallel processing in Python - threading at scale.

We now exist in the era of massive datasets from genomics, large language models, and all the known knowledge of humanity right at our fingertips. Much of this data is becoming more accessible; however, processing such data remains an ongoing issue across systems including high performance computing (HPC) infrastructures. Massively parallel computing (MPP) has solved this using a divide and conquer approach by splitting workloads across independent nodes (i.e., central processing units (CPU) allowing for higher scaling of data). The main engine for this in python is Ray; however, it has many issues including a large code space, security issues, debugging opacity, and memory management issues. Here, we present HydraMPP, a lightweight, ease of use and utilization, with high auditability, and with SLURM ergonomics.

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

Maximin Relative Improvement: Fair Learning as a Bargaining Problem

arXiv:2602.04155v2 Announce Type: replace-cross Abstract: When deploying a single predictor across multiple subpopulations, we propose a fundamentally different approach: interpreting group fairness as a bargaining problem among subpopulations. This game-theoretic perspective reveals that existing robust optimization methods such as minimizing worst-group loss or regret correspond to classical bargaining solutions and embody different fairness principles. We propose relative improvement, the ratio of actual risk reduction to potential reduction from a baseline predictor, which recovers the Kalai-Smorodinsky solution. Unlike absolute-scale methods that may not be comparable when groups have different potential predictability, relative improvement provides axiomatic justification including scale invariance and individual monotonicity. We establish finite-sample convergence guarantees under mild conditions.

15.
Nature (Science) 2026-06-24

Crude oil turns cheap porous membrane into a sieve to refine itself without heat

作者: 未知作者

An inexpensive, porous polymer membrane helps to separate raw crude oil, without heat or selective coating. Heavy hydrocarbons self-assemble inside the pores to create channels that are likely to be less than 2 nanometres wide, enriching the resulting permeate mix into light, ‘naphtha range’ hydrocarbons with 30% less energy cost and carbon dioxide emissions than conventional distillation. Long hydrocarbons are deposited on pore walls, narrowing channels until only smaller molecules can pass through.

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

Rethinking One-Step Image Editing through ChordEdit: Reproduction, Simplification, and New Insights

One-step image editing is important for making text-guided editing fast, practical, and easy to deploy, but its underlying mechanism is still not fully understood. We revisit ChordEdit through reproduction, ablation, and simplification. Our analysis shows that a) the chord window $\delta$ largely acts as an effective timestep shift from $t$ to $t - \delta$; b) chord transport acts on high-noise images and mainly performs low-frequency semantic editing; and c) proximal alignment acts on low-noise images and complements it by adding high-frequency target details. In this view, ChordEdit naturally decomposes editing into a coarse low-frequency transport stage and a fine high-frequency alignment stage. These findings suggest a path toward prompt-conditioned dynamic timestep selection for adaptive image editing. All code and results can be found at \href{https://github.com/Harvard-AI-and-Robotics-Lab/ChordEdit-Reproduction}{link}.

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

Arbor: Tree Search as a Cognition Layer for Autonomous Agents

arXiv:2606.12563v1 Announce Type: new Abstract: Arbor is a multi-agent framework that introduces structured tree search as a cognition layer for autonomous agents operating in large, stateful action spaces. Prior autonomous optimization systems operate on isolated targets with stateless evaluation. Arbor instead maintains an explicit search tree of scored hypotheses that serves as the shared working memory across agents, evolving with every measurement, treating failures as diagnostic signal that reshapes subsequent exploration, and expanding as prior successes shift the bottleneck distribution. We validate Arbor on full-stack LLM inference optimization, a domain where achieving peak performance has historically required coordinated effort from engineering teams across the application, framework, compiler, kernel, and hardware stack. Arbor pairs an Orchestrator agent, which drives optimization by delegating to Domain Specialists across the inference stack, with a Critic agent that safeguards stability through root-cause analysis, introspection, and measurement validation – a checks-and-balances architecture where neither agent can unilaterally drive the system. Agent capabilities are decomposed into hard skills (domain expertise) and soft skills (coordination protocols that determine how contributions compose), enabling fully autonomous multi-day campaigns. Arbor achieves up to 193% inference throughput-latency Pareto improvement over vendor-optimized baselines, while a single agent without the harness plateaus at +33% throughput improvement and crashes irrecoverably within hours. Arbor generalizes to multiple generations of hardware platform, and run-to-run variance is within 2 percentage points demonstrating that the method is hardware-agnostic and reproducible.

18.
medRxiv (Medicine) 2026-06-19

Hyperleukocytosis and outcomes in pediatric B-cell acute lymphoblastic leukemia: A report from the REDIAL Consortium

Hyperleukocytosis (white blood cell [WBC] count >100 000/uL) at diagnosis is an important prognostic risk factor in pediatric acute lymphoblastic leukemia (ALL), though its significance with contemporary therapy is unclear. We analyzed 1 826 pediatric ALL patients from a multi-institution cohort to determine whether hyperleukocytosis independently predicts outcomes using multivariable Cox proportional hazard modeling. Hyperleukocytosis occurred in 211 patients (12%), with 121 having B-ALL, and showed no prognostic significance in T-ALL patients. In B-ALL, 5-year event-free survival (EFS) was 65% versus 89% for non-hyperleukocytosis patients, and overall survival (OS) was 78% versus 93%. After adjustment for age, cytogenetic risk, central nervous system disease status, and treatment site, hyperleukocytosis remained an independent predictor of end-of-induction minimal residual disease (MRD) positivity (odds ratio 2.53 [95% confidence interval [CI]: 1.71-3.94; p

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

Parallel Manifold Steering: Efficient Adaptation of Large Associative Memories via Residual Energy Shaping

arXiv:2606.24396v1 Announce Type: new Abstract: Large Transformer models function as Dense Associative Memories (DAMs), retrieving knowledge via high-dimensional attractor dynamics driven by the self-attention mechanism \citep{ramsauer2020hopfield, wu2024attention}. However, adapting these frozen memory systems to new tasks presents a fundamental ``Plasticity-Stability'' dilemma. Current methods either risk catastrophic interference by modifying synaptic weights directly (e.g., LoRA) \citep{hu2021lora} or degrade associative capacity by clogging the retrieval buffer with static prompt tokens (e.g., VPT) \citep{jia2022vpt}. In this work, we propose H-Res (Hierarchical Residual Steering), a mechanism that modulates the effective energy landscape of the Transformer without altering its global equilibrium or expanding its sequence length. By formulating adaptation as a control problem on the activation manifold \citep{chen2018neuralode}, H-Res learns a state-dependent vector field that steers token trajectories into task-specific basins of attraction. We formally prove that H-Res preserves the attention entropy of the foundation model and facilitates Neural Collapse \citep{papyan2020prevalence}. Empirically, Manifold Steering outperforms global weight modification by 26\% on associative retrieval tasks and eliminates the computational overhead of prompt-based methods, scaling effectively to structured domains \citep{zha2023vtab}.

20.
bioRxiv (Bioinfo) 2026-06-20

Seed variation impacts clustering stability in Single-Cell RNA-Seq and can be mitigated by StAbility-BasEd-Reassignment (SABER)

Single-cell RNA-seq clustering is commonly treated as reproducible once a random seed is fixed, yet the choice of seed itself may alter cell assignments and downstream interpretation. We systematically quantified seed-induced clustering variability by running Louvain and Leiden clustering across 100 seeds in Seurat and Scanpy on 28 single-cell RNA-seq datasets from the Human Cell Atlas and IMMUcan. Using Element-Centric Consistency, we found that seed choice affected a substantial fraction of cells, with Scanpy showing more unstable assignments than Seurat on average, 40.46% versus 26.78% unstable cells, respectively. This increased stability came at a marked computational cost: Seurat required approximately 19-fold higher median memory than Scanpy. Seed-dependent clustering variability also propagated to cell-type annotation, particularly among transcriptionally related populations including macrophage/monocyte, endothelial/epithelial and T/NK cell states. To mitigate this instability, we developed StAbility-BasEd Reassignment (SABER), a Scanpy-based framework that identifies seed-sensitive cells across repeated clusterings and reassigns them to stable cluster cores using cosine similarity. SABER improved clustering quality while preserving annotation concordance and reduced median memory usage 3.5-fold compared with Seurat-Louvain. Our results identify seed choice as an underappreciated source of variability in single-cell analysis and provide a scalable strategy to improve clustering robustness.

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

BLADE: Scalable Bi-level Adaptive Data Selection for LLM Training

arXiv:2606.18650v1 Announce Type: new Abstract: As Large Language Model (LLM) datasets scale to trillions of tokens, data selection has emerged as a critical frontier to filter out uninformative noise and construct adaptive learning trajectories. Beyond static heuristic filtering, advanced data selection methods for LLM training largely follow two paradigms, each with fundamental limitations. Influence-based methods provide principled bi-level objectives but require intractable inverse-Hessian computations, while excess-loss methods are computationally efficient but rely on a static reference model that becomes misaligned with the evolving proxy model during training. We propose BLADE (Bi-Level Adaptive Data sElection), a Hessian-free framework for data selection. BLADE reformulates the bi-level optimization problem underlying influence-based methods as a penalized single-level objective via Lagrange multipliers, avoiding inverse-Hessian computation while revealing a principled connection to excess-loss based data selection. The resulting objective recovers an excess-loss form but replaces the static reference model with a dynamic one that stays synchronized with training. Theoretically, we prove that this penalized formulation guarantees first-order convergence. For efficient online batch selection, we instantiate BLADE as a memoryless randomized block-coordinate Frank-Wolfe algorithm. Extensive experiments show that BLADE consistently outperforms state-of-the-art data selection baselines, providing a practical recipe for LLM training.

22.
arXiv (CS.LG) 2026-06-25

ConSolv: Solvent-Conditional Machine Learning Implicit Solvent Potential

arXiv:2606.24983v1 Announce Type: cross Abstract: Implicit solvent machine learning potentials (MLPs) offer a powerful route to bridging the gap between accuracy and efficiency in molecular simulations. However, existing models have largely focused on aqueous environments, overlooking the diverse and important roles of non-aqueous solvents in areas such as organic synthesis and battery technology. Here, we present ConSolv, a solvent-conditional MLP architecture that explicitly incorporates solvent effects on solute interactions through an attention-based solvent-embedding block. By combining experimental solvation free energy data with ab initio data, we train a single implicit solvent MLP that is transferable across 66 common organic solvents. ConSolv outperforms classical explicit solvent methods and selected ab initio implicit solvent approaches across multiple solvation free energy benchmarks, and demonstrates generalization to unseen solvents. Beyond solvation free energies, the model shows close agreement with experimental nuclear magnetic resonance (NMR) data for $\gamma$-fluorohydrin molecules in chloroform. ConSolv's architecture is readily extensible to broader chemical spaces and alternative training strategies, while its attention-based design supports explainable artificial intelligence (AI) analysis that can help elucidate complex, solvent-dependent molecular interactions.

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

UniReason-Med: A Shared Grounded Reasoning Interface for 2D-to-3D Transfer in Medical VQA

We study whether grounded reasoning supervision from abundant 2D medical images can improve 3D medical VQA when both input types are aligned through a common reasoning interface. We introduce UniReason-Med, a single-checkpoint framework that processes either a 2D image or a slice-serialized 3D volume at inference time, generating interleaved textual reasoning and localized visual evidence through shared box syntax, region-token injection, and a common grounded reasoning policy. To train this interface, we construct UniMed-CoT, a 220K instruction-tuning dataset with interleaved textual reasoning and grounded visual evidence, including 170K 2D and 50K 3D samples. Through supervised fine-tuning followed by outcome-level reinforcement learning, UniReason-Med learns to generate grounded reasoning traces without IoU/Dice-based localization rewards during RL. Data-mixture and component ablations show that joint 2D+3D grounded supervision substantially improves 3D reasoning over 3D-only training, while grounding and region-token injection consistently benefit both 2D and 3D tasks. These results suggest that a shared grounded reasoning interface can transfer reasoning structure from 2D images to slice-serialized volumetric medical understanding. The code and data are publicly available at https://github.com/IQuestLab/unireason-med.

24.
bioRxiv (Bioinfo) 2026-06-13

Reinforcement learning-driven unified generative framework for multi-objective RNA codon design

Current RNA codon design methods are limited by inefficient long-sequence processing and poor generalizability, often relying on a decoupled "generate-or-optimize" paradigm. We introduce RNARL, a reinforcement learning-driven framework that unifies sequence generation with multi-objective optimization. RNARL directly learns to generate high-performance sequences, effectively optimizing sequences over 3,900 nucleotides and demonstrating superior performance and universality across six species and five RNA types. RNARL thus establishes an effective and generalizable framework for RNA codon design. Finally, a user-friendly web platform is freely available to facilitate its application for RNA therapeutic design.

25.
medRxiv (Medicine) 2026-06-24

Association of antiseizure medication with lower amyloid and tau burden

Network hyperexcitability is increasingly implicated in prodromal Alzheimer's disease and may be suppressed by antiseizure medications (ASMs). ASMs are widely prescribed to older adults, yet whether their use relates to Alzheimer's-disease biomarkers at the population level is unknown. In 52,537 participants in the National Alzheimer's Coordinating Center (NACC) study, we compared cerebrospinal-fluid biomarkers, amyloid and tau positron emission tomography (PET) between ASM users and non-users using inverse-probability-of-treatment weighting with gradient-boosted propensity scores. ASM users showed directionally lower amyloid across multiple brain regions, amplifying markedly in APOE epsilon 4 carriers (Centiloid beta = -25.7, p = 0.007). All three temporal tau-PET composites were significantly lower in users (META-temporal beta = -0.05, p = 0.01). The amyloid finding replicated independently in the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset (Centiloid beta = -8.6, p = 0.01), whereas four comparator drug classes showed no amyloid signal. These convergent observational findings provide a quantitative framework for evaluating ASMs as candidate disease-modifying agents in Alzheimer's disease.