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01.
arXiv (math.PR) 2026-06-17

On Injectivity of Phase Retrieval

Authors:

arXiv:2606.17922v1 Announce Type: cross Abstract: In this short note, we prove that if $A \in \mathbb C^{N \times M}$ with $N=4M-5$ has i.i.d.\ standard complex Gaussian entries, then the probability that the phase retrieval map generated by $A$ is not injective is positive. This proves Part (1) of a conjecture of Cynthia Vinzant, which was later restated by Afonso S. Bandeira in [BDL+26]. The main result of this paper was obtained using generative AI, in particular the Rethlas system.

02.
arXiv (CS.AI) 2026-06-19

Policy-aware Vector Search: A Vision for Fine Grained Access Control in Vector Databases

arXiv:2606.19803v1 Announce Type: cross Abstract: Vector databases are increasingly used in security sensitive contexts with Retrieval Augmented Generation and organizational AI pipelines; however, their security capabilities remain limited. Specifically, Fine-grained Access Control (FGAC) which is required to ensure that data access adheres to user-specific policies is not fully supported in modern vector databases. Unlike relational databases, vector databases combine structured and unstructured attributes to provide semantic, approximate query results, which complicates FGAC implementation. This creates an inherent tension between enforcing FGAC policies correctly, achieving high ANN search recall and maintaining low query latency. In this paper, we present a vision for Policy-aware Vector Search by formalizing the FGAC policy model in vector databases as well as the enforcement problem. We compare various enforcement strategies, present preliminary findings, and identify key open challenges for future research in policy-aware vector search.

03.
arXiv (CS.CL) 2026-06-11

Experience Makes Skillful: Enabling Generalizable Medical Agent Reasoning via Self-Evolving Skill Memory

Medical agent systems are increasingly expected to support interactive clinical decision making rather than only static question answering. In such settings, effective agents must reuse prior experience across evolving cases, yet existing memory mechanisms often retain raw historical traces that are redundant, noisy, and difficult to govern. More importantly, they rarely distinguish which memories are truly useful for future reasoning. This limits their ability to accumulate compact and reliable experience for long-horizon clinical reasoning. To close this gap, we propose SkeMex, a post-deployment self-evolution framework that improves medical agents through a skill-based memory without updating model weights. SkeMex distills informative interaction trajectories into structured skills that encode reusable procedural knowledge, and organizes them into a multi-branch repository spanning general, task-specific, and action-level experience. To determine which memories should be reused and retained, SkeMex estimates context-dependent utility from environment feedback and uses it to guide value-aware retrieval and repository governance. A closed-loop ``Read–Write–Assess–Govern" lifecycle further supports continual evolution by writing new skills, updating utilities, promoting useful memories, and removing harmful entries. Experiments across diverse clinical tasks show that SkeMex consistently outperforms representative memory-based agents in both offline and online settings. It also generalizes across model backbones and supports transferable skill memory. All data and code will be released publicly.

04.
arXiv (quant-ph) 2026-06-16

REGRID-QAOA: A Resource-Efficient Graph-Reduced Hybrid QAOA Framework for Physics-Constrained Power System Islanding

arXiv:2606.15083v1 Announce Type: new Abstract: Quantum computing has rapidly emerged as a powerful paradigm for tackling computationally demanding problems. In particular, quantum optimization shows strong promise for hard combinatorial problems in power systems, where increasing distributed energy penetration heightens the need for intentional islanding to maintain grid reliability and resilience. However, power system islanding is an NP-hard combinatorial optimization problem that becomes computationally prohibitive for classical solvers as network size grows, motivating the use of quantum computing as a promising alternative pipeline. This study develops a resource-efficient hybrid QAOA islanding framework that brings physics-constrained power-system partitioning into the quantum optimization workflow. The framework combines coherency-informed graph reduction, physics-aware constraint modeling, and structured post-processing to efficiently convert shallow-circuit QAOA samples into high-quality feasible islanding decisions without deep circuits or large shot budgets. The proposed framework is validated on the standard IEEE benchmark systems (9-, 14-, 24-, 30-, 39-, and 57-bus), demonstrating that the hybrid workflow achieves Gurobi-optimal solution quality with a clear quantum resource advantage over vanilla QAOA, while the resulting islanding solutions satisfy all physical feasibility requirements after network separation. This study establishes QAOA-based islanding as a viable quantum approach for critical infrastructure, with structured post-processing as the key enabler of quantum resource efficiency.

05.
arXiv (CS.LG) 2026-06-24

Activation Functions, Statistics and Learning of Higher-Order Interactions in Restricted Boltzmann Machines

arXiv:2605.19178v2 Announce Type: replace-cross Abstract: The great success of neural networks primarily arises from the presence of the large number of weight parameters combined with nonlinearities in the input-output relationship of single neurons. In this work, we study the relationship between the statistical properties of the weights and the nonlinearity of the hidden unit in Restricted Boltzmann Machines (RBMs) on the one side, and the distribution induced on binary visible units. We do this for four commonly used activation functions: Linear, Step, ReLU, and Exponential, and make qualitative predictions about the ability of these models to learn distributions with strong higher order interactions over the visible nodes. We show that in general, in an ensemble of RBMs with Gaussian weights, these distributions are rare and hard to learn, except when the hidden unit activation function is an Exponential.

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

AI Sandboxes: A Threat Model, Taxonomy, and Measurement Framework

arXiv:2606.18532v1 Announce Type: cross Abstract: AI systems are increasingly evaluated in bounded environments that combine isolation, simulation, instrumentation, supervision, and evidence capture. For physical AI, AIoT, and cyber-physical systems, this shift is not a matter of terminology: the system under test may sense, decide, actuate, communicate, and fail through physical processes, networked devices, and human operators. This article develops an assurance-oriented account of AI sandboxes as controlled environments for testing, evaluation, verification, and validation across digital AI, embodied autonomy, and cyber-physical deployments. We formalize the sandbox boundary and a weakest-link rule for composing per-dimension evidence into a bounded deployment claim; separate major sandbox archetypes; define a cyber-physical threat model that includes attacks on the assurance apparatus itself; and introduce a measurement framework spanning fidelity, controllability, observability, containment, reproducibility, and governance artifacts, instantiated on three worked case studies of real sandboxes. The resulting threat model, taxonomy, and measurement framework clarify what a sandbox can validly test, which risks it can contain, and what forms of evidence it can support for safety, security, and regulatory assurance.

07.
arXiv (CS.AI) 2026-06-16

MedAI: Evaluating TxAgent's Therapeutic Agentic Reasoning in the NeurIPS CURE-Bench Competition

arXiv:2512.11682v2 Announce Type: replace Abstract: Therapeutic decision-making in clinical medicine constitutes a high-stakes domain in which AI guidance interacts with complex interactions among patient characteristics, disease processes, and pharmacological agents. Tasks such as drug recommendation, treatment planning, and adverse-effect prediction demand robust, multi-step reasoning grounded in reliable biomedical knowledge. Agentic AI methods, exemplified by TxAgent, address these challenges through iterative retrieval-augmented generation (RAG). TxAgent employs a fine-tuned Llama-3.1-8B model that dynamically generates and executes function calls to a unified biomedical tool suite (ToolUniverse), integrating FDA Drug API, OpenTargets, and Monarch resources to ensure access to current therapeutic information. In contrast to general-purpose RAG systems, medical applications impose stringent safety constraints, rendering the accuracy of both the reasoning trace and the sequence of tool invocations critical. These considerations motivate evaluation protocols treating token-level reasoning and tool-usage behaviors as explicit supervision signals. This work presents insights derived from our participation in the CURE-Bench NeurIPS 2025 Challenge, which benchmarks therapeutic-reasoning systems using metrics that assess correctness, tool utilization, and reasoning quality. We analyze how retrieval quality for function (tool) calls influences overall model performance and demonstrate performance gains achieved through improved tool-retrieval strategies. Our work was awarded the Excellence Award in Open Science. Complete information can be found at https://curebench.ai/.

08.
arXiv (CS.AI) 2026-06-16

From Tokens to Regions: CUDA-Sensitive Instruction Tuning for GPU Kernel Generation

arXiv:2606.16231v1 Announce Type: cross Abstract: High-performance CUDA kernels are essential for scalable AI systems, while Large Language Models (LLMs) still struggle to generate correct kernels due to strict and implicit execution constraints. Existing LLM-based approaches either rely on costly agentic or reinforcement-learning (RL) pipelines, or adopt supervised fine-tuning (SFT) objectives that fail to explicitly model CUDA sensitivity, namely code tokens or regions tightly coupled with execution constraints. In this work, we investigate CUDA sensitivity from the perspective of token confidence patterns, showing that CUDA sensitivity appears at both token and region levels, where most CUDA-sensitive tokens are predicted with high confidence, while a smaller low-confidence subset forms regions corresponding to execution-critical structures. These findings suggest that effective CUDA kernel generation should both leverage high-confidence CUDA-sensitive tokens and preserve low-confidence CUDA-sensitive regions. Building on these insights, we propose \underline{CUDA-\underline{Se}nsitive Instruction \underline{T}uning (CuSeT)}, a low-cost post-training method within a simple SFT framework. CuSeT follows the principle of ``from tokens to regions'' by combining adaptive token-level masking with region-aware sample reweighting. Experiments show that CuSeT consistently improves functional correctness across multiple model families and scales, outperforming standard SFT and advanced SFT variants, while achieving competitive performance against frontier CUDA kernel generation models with substantially lower inference cost.

09.
arXiv (CS.CV) 2026-06-15

SA4Depth: Consistent Pose-Depth Scale Alignment for Self-Supervised Monocular Depth Estimation

Self-supervised depth estimation from monocular sequences relies on the joint learning of a depth and a pose network. Despite abundant research done to improve the depth network, efforts on the pose remain limited. In this context, even when depth is estimated up to scale, we highlight the importance of the alignment between the scene scales estimated by the pose and depth nets. Then, we introduce SA4Depth, an approach to improve this alignment and boost the depth predictions while keeping the inference time unchanged. Our proposed method uses the depth estimated during training to reproject learnable visual features across consecutive frames and refine the pose estimates by reducing feature alignment residuals. With our method, the estimated scene scales by the separate depth and pose networks are aligned, and the prediction scale consistency is improved across different sequences. Our differentiable refinement integrates seamlessly into existing self-supervised pipelines and substantially improves their depth estimates. We demonstrate this with extensive experiments both outdoors and indoors on KITTI, Cityscapes, and NYUv2. Additionally, results on KITTI Odometry confirm the effectiveness of our pose refinement. Our code is available at https://github.com/Runningchauncey/SA4Depth .

10.
Nature (Science) 2026-06-10

Light-induced quantum friction of carbon nanotubes in water

Friction slows down moving objects at both macroscopic and microscopic scales1. At the electronic level, quantum friction describes direct transfer of momentum between a liquid and the electrons of a solid2. Owing to its microscopic nature, this phenomenon remains experimentally challenging to capture3. Here we show that near-infrared fluorescent single-walled carbon nanotubes (SWCNTs) exhibit light-induced quantum friction in water. It is measured by observing an excitation-power-dependent linear decrease of around 50% in the diffusion constants of functionalized SWCNTs in aqueous solution. This effect disappears when excitons are localized, as in the case of SWCNTs with quantum defects. We further show that the chemical manipulation of exciton concentration by molecules that increase or decrease SWCNT fluorescence also modulates the diffusion constant by up to a factor of 2. Optical pump terahertz (THz) probe spectroscopy shows an instantaneous response (around 30 cm−1) that we assign to direct exciton–water coupling in the range of water Debye modes. It is followed by an increasing (>100 ps) response in the range of intermolecular translational modes of the hydrogen bond network of water (>100 cm−1), resembling heating. Classical molecular dynamics simulations further support a mechanism in which the fluctuating dipole moments of excitons create frictional forces. These findings establish light-induced quantum friction between excitons in SWCNTs and water and show that electronic excitations can be used to control nanoscale motion and fluid properties. Near-infrared fluorescent carbon nanotubes exhibit light-induced quantum friction in water, in which exciton interactions slow nanoscale motion and enable optical control of diffusion and fluid dynamics.

11.
arXiv (CS.AI) 2026-06-17

A Risk Decomposition Framework for Pre-Hoc Fine-Tuning Prediction

arXiv:2606.17649v1 Announce Type: cross Abstract: The high cost of fine-tuning LLMs poses a significant economic barrier; pre-hoc performance prediction offers a critical solution to substantially reduce this expense. However, the theoretical limits of pre-hoc performance prediction remain unexplored. We formulate it as a stochastic estimation problem under information constraints, decomposing prediction risk into two components: an intrinsic limit (static data-model compatibility) and a reducible optimization variance. We prove that optimization variance admits a necessary lower bound on its decay rate, implying fundamental constraints on how quickly uncertainty dissipates, regardless of the predictor used. Based on these dynamics, we derive a budget-optimal probing principle and introduce a predictability phase diagram that organizes tasks into three distinct regimes: Static-Sufficient, Dynamic-Critical, and Noise-Dominant. Extensive experiments on synthetic and real-world benchmarks validate these theoretical regimes and demonstrate the efficiency of our probing strategy.

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

Quant Convergence: Bridging Classical Value Investing and Modern Factor Models for Systematic Equity Selection

arXiv:2606.24575v1 Announce Type: new Abstract: Modern finance relies heavily on complex machine learning models to find patterns in the stock market. However, as these AI models get more complicated, they often memorize short-term market noise instead of finding companies with real, lasting value. We designed this research to test if Benjamin Graham's classic value investing rules could act as a mathematical "low-pass filter" to keep these modern models in check. We built three different sets of features - pure Graham rules, modern market factors, and a mix of both - and tested them against highly complex models (XGBoost and AutoGluon) using 20 years of S&P 500 data. By applying a strict buy-and-hold strategy over a four-year test period (March 2022 to March 2026), the results showed that more complex algorithms do not always win. While the AutoGluon model captured high returns (222.68%), it suffered a substantial 39.78% drop because it bought volatile tech stocks right before the market crashed. On the other hand, the pure Graham Random Forest achieved the highest overall return (232.13%) with much less risk (1.38 Calmar Ratio). Furthermore, the Combined Random Forest successfully mixed momentum with Graham's rules, making a 202.91% return while keeping the lowest maximum drop (34.53%) of any model tested. Ultimately, this research proves that Graham's "margin of safety" isn't outdated; it is actually a highly effective way to prevent modern AI from taking on too much risk.

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

VideoWeave: Unlocking Geometric Consistency in Video Generation via Joint Geometry-Video Modeling

Large-scale video diffusion models often fail to preserve 3D structure over time, causing geometric drift and implausible motion under viewpoint changes. Existing methods usually enforce geometric consistency by using explicit geometry reconstructions, such as depth maps, point clouds, or reconstructed 3D structures, to define conditions, supervision, or reward signals, making the generator sensitive to errors from upstream geometry pipelines. We propose VideoWeave, a latent-space post-training framework that uses implicit geometry-model features to constrain the generative distribution, providing a more flexible and non-rigid form of guidance that mitigates the impact of reconstruction errors from geometry models. Specifically, VideoWeave adapts these features into geometry latents and jointly models them with video latents in a shared denoising space, allowing geometry to shape the generative distribution during training. To support this process, we build GeoVid-80K, an 80K-video dataset with paired appearance and geometry representations. Experiments on text-to-video and image-to-video generation show that VideoWeave improves geometric coherence while preserving strong visual quality. VideoWeave project page at https://videoweave.github.io/

14.
bioRxiv (Bioinfo) 2026-06-10

Is level-1 blob reconstruction under the network multispecies coalescent easy?

Authors:

Hybridization is an important evolutionary process, commonly modeled by the network multispecies coalescent. Reconstructing evolutionary histories under this model is notoriously costly, even for level-1 networks where hybridization events are isolated from each other. The widely used methods that combine speed with statistical guarantees rely on quartet concordance factors computed for all subsets of four species, resulting in an o(n^4k) bottleneck that severely limits scalability to large numbers of species (n) and genes (k). Among quartet-based methods, NANUQ+ is notable because it decomposes the problem into two steps: first reconstructing a tree of blobs, which compresses each non-treelike part of the network, called a blob, into a single vertex, and second reconstructing the internal structure of each level-1 blob, specifically its circular order and hybrid vertex. Here, we investigate whether level-1 blob reconstruction is difficult once the tree of blobs is known. We present a fast and statistically consistent algorithm, called NetCS, based on two simple primitives: majority voting and merge sort, circumventing the bottleneck of computing all quartet concordance factors. In simulations, NetCS achieved comparable accuracy to NANUQ+ and was dramatically faster, enabling analyses of 200 taxa and 1000 genes in only a few minutes. Both methods attained near-perfect accuracy when given the true tree of blobs; however, their performance degraded in end-to-end pipelines due to errors in tree of blobs reconstruction. Strikingly, even methods that reconstruct level-1 networks directly struggled to accurately predict hybrid ancestry. Our results suggest that reconstructing level-1 blobs is unexpectedly easy once the tree of blobs is known, and that a major challenge for phylogenetic network inference lies in accurate tree of blobs reconstruction.

15.
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.

16.
Nature Biotechnology 2026-06-22

Affordable centimeter-scale 3D microscopy with submicrometer resolution

Authors: Unknown Author

Submicrometer-resolution three-dimensional (3D) imaging of large samples has been constrained by the short working distance, high cost and inflexible design of immersion objectives. We developed hybrid solid–liquid optics (HySIL) — a refractive framework with index-matched components — for submicrometer-resolution 3D imaging of centimeter-scale samples in various immersion media using inexpensive air objectives.

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

Benchmarking Action Spaces in Reinforcement Learning for Vision-based Robotic Manipulation

arXiv:2606.18594v1 Announce Type: cross Abstract: In real-world reinforcement learning (RL), the choice of action space can play a key role in shaping motion smoothness, safety, and overall task performance. In this study, we evaluate pose increment, pose velocity, joint position increment, and joint velocity across two vision-based manipulation tasks: object picking and pushing. We train policies in simulation and deploy them to the real world using sim-to-real transfer. We find that action-space representation indeed significantly affects sim-to-real performance. In particular, we find that the joint velocity action space is best for the vision-based picking and pushing tasks in terms of smoothness and final task performance. We also provide practical guidance for RL practitioners in choosing action spaces for both simulation and real-world experiments.

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

Depth-Width tradeoffs in Algorithmic Reasoning of Graph Tasks with Transformers

Transformers have revolutionized the field of machine learning. In particular, they can be used to solve complex algorithmic problems, including graph-based tasks. In such algorithmic tasks a key question is what is the minimal size of a transformer that can implement the task. Recent work has begun to explore this problem for graph-based tasks, showing that for sub-linear embedding dimension (i.e., model width) logarithmic depth suffices. However, an open question, which we address here, is what happens if width is allowed to grow linearly, while depth is kept fixed. Here we analyze this setting, and provide the surprising result that with linear width, constant depth suffices for solving a host of graph-based problems. This suggests that a moderate increase in width can allow much shallower models, which are advantageous in terms of inference and train time. For other problems, we show that quadratic width is required. Our results demonstrate the complex and intriguing landscape of transformer implementations of graph-based algorithms. We empirically investigate these trade-offs between the relative powers of depth and width and find tasks where wider models have the same accuracy as deep models, while having much faster train and inference time due to parallelizable hardware.

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

The Hidden Environmental Cost of Poor Coding Practices in TensorFlow and Keras Applications: A Study on Resource Leaks and Carbon Emissions

arXiv:2606.19799v1 Announce Type: cross Abstract: Efficiency and sustainability are critical considerations in the development and deployment of machine learning (ML) applications. Among the factors influencing sustainability, resource leaks in ML code can introduce hidden inefficiencies that elevate energy consumption and CO2 emissions. Despite this, empirical evidence quantifying their environmental impact remains limited. This emerging results paper presents an initial empirical investigation of two common resource-leak smells, namely Improper Model Reuse (IMR) and Unreleased Tensor References (UTR), and their impact on energy consumption and CO2 emissions in TensorFlow and Keras workloads. Controlled experiments were conducted for each smell by executing identical training tasks while comparing against a smell-free baseline. Our preliminary results show that both smells consistently increase estimated electricity usage and carbon emissions. IMR and UTR increased electricity consumption by approximately 32% and 46%, respectively, with proportional increases in CO2 emissions. Paired statistical tests indicate that these differences are systematic and statistically significant, providing initial empirical evidence that resource-leak smells may degrade ML energy efficiency and environmental sustainability. These findings suggest that resource-leak smells pose measurable risks to both software quality and sustainability, emphasizing the importance of integrating resource-lifecycle management and energy-efficiency considerations into ML development.

20.
arXiv (CS.AI) 2026-06-11

Embodied-R1.5: Evolving Physical Intelligence via Embodied Foundation Models

arXiv:2606.11324v1 Announce Type: cross Abstract: We introduce Embodied-R1.5, a unified Embodied Foundation Model (EFM) that integrates comprehensive embodied reasoning capabilities, spanning embodied cognition, task planning, correction, and pointing, within a single architecture toward general physical intelligence. Leveraging three automated data construction pipelines to significantly expand the data coverage of critical capabilities, we build a large-scale data system of over 15B tokens, and design a multi-task balanced RL recipe to alleviate heterogeneous task conflicts. We further introduce a Planner-Grounder-Corrector (PGC) closed-loop framework that enables a single model to autonomously execute and self-correct over long-horizon tasks. With only 8B parameters, Embodied-R1.5 achieves SOTA on 16 out of 24 embodied VLM benchmarks, surpassing leading models like Gemini-Robotics-ER-1.5 and GPT-5.4. Benefiting from the internalized embodied capabilities, Embodied-R1.5 can be fine-tuned into a VLA with only a small amount of data, outperforming leading VLA models like $\pi_{0.5}$ across 4 popular manipulation benchmark suites. We further conduct extensive zero-shot real-robot experiments, validating performance in instruction following, affordance grounding, articulated object manipulation, and long-horizon complex tasks, demonstrating strong generalization to the physical world. We open-source model weights, datasets, training code, and EmbodiedEvalKit, an evaluation framework tailored for embodied tasks, to facilitate future research in EFMs.

21.
arXiv (CS.CV) 2026-06-17

Bounding Box Label Propagation for Re-Annotation of Document Layout Analysis Datasets

Datasets in practical document processing scenarios typically grow over time, and their class annotations undergo continuous refinement. This creates significant re-annotation efforts, which are time-consuming and costly. A promising remedy is to re-annotate only a small subset of available documents manually and apply semi-supervised learning techniques that leverage both labelled and unlabelled data. Although there are numerous approaches to tackle this problem for classification, there exists no adaptation for the problem of re-classifying object detection instances, e.g. for document layout analysis. To this end, we propose Bounding Box Label Propagation (BBLP), a pseudo-labelling framework for object detection. An object encoder integrates visual, textual, and positional embeddings from object detection samples to come up with a joint embedding that can be used for Label Propagation on partially annotated datasets in a plug-and-play fashion. Evaluation results indicate that the proposed approach produces high-quality class annotations of bounding boxes. In the D4LA layout analysis dataset, it achieves a mAP of 54.0%, corresponding to 81.6% of fully supervised performance, while using only 10% labelled data. Our work demonstrates the potential of Label Propagation for object detection and lays the groundwork for reducing manual annotation efforts in real-world document processing applications.

22.
bioRxiv (Bioinfo) 2026-06-22

HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders

Targeting immune checkpoint protein-protein interactions (PPIs) using small molecules remains limited by the shallow, featureless binding surfaces of co-stimulatory and co-inhibitory receptors and the characteristically low hit rates of conventional high-throughput screening against these interfaces. Here we report HTS-Oracle X, a multimodal deep learning platform that integrates bidirectional cross-attention fusion of ChemBERTa SMILES embeddings with extended RDKit descriptors, trains on continuous biophysical binding signals rather than binary labels, and employs Monte Carlo Dropout uncertainty quantification for uncertainty-adjusted compound selection. Trained on 45,760 Dianthus TRIC-screened compounds per target under scaffold-aware cross-validation, HTS-Oracle X was applied prospectively to a 100,160-compound Enamine library against CD28, TIM-3, and VISTA. From 150 model-selected compounds, 45 dose-response confirmed binders were identified (30.0% overall hit rate), yielding enrichment factors of 234-408x over experimentally established random prospective baselines and 16 sub-micromolar hits. The top hits, HX-CD28-1 (KD = 233 nM), HX-TIM3-1 (KD = 249 nM), and HX-VISTA-1 (KD = 345 nM), demonstrated on-target functional activity in immune cell and tumor co-culture assays. HTS-Oracle X represents a scalable AI-guided framework for small molecule discovery against non-enzymatic immune checkpoint targets.

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

Identification and Inference for Algorithmic Frontiers with Selective Labels

arXiv:2606.14977v1 Announce Type: cross Abstract: This paper provides identification results to characterize a fairness-accuracy (FA) frontier, and statistical inference tools to test hypotheses and build a confidence set for the FA-frontier, when outcomes are observed only for selected individuals. When the selection process is unrestricted but loss is measured in specific ways, we provide a characterization of the sharp identification region of the FA-frontier. Under an assumption of unconfoundedness conditional on observables (and unrestricted loss functions), we obtain point identification and propose a debiased machine learning estimator, derive its asymptotic distribution, and show how this can be used to carry out inference for the FA-frontier. In work in progress, we extend the partial identification results to a broader class of loss functions.

24.
Nature (Science) 2026-06-17

Revealing competitive interfacial reactions in high-energy Li–S batteries

Authors:

Charge transfer at solid–liquid interfaces plays a critical role in various energy-storage systems1, particularly under dynamically varying reactant concentrations. Deciphering these intricate reaction pathways remains a substantial challenge, notably in lithium–sulfur (Li–S) batteries, in which achieving high energy density requires efficient conversion of highly concentrated lithium polysulfides (LiPSs)2,3. However, the mechanisms governing lithium sulfide (Li2S) deposition and dissolution under lean electrolyte conditions remain poorly understood. Here, using in situ liquid-cell electron microscopy, we directly visualize concentration-driven phase segregation at the electrode–electrolyte interface. Within these high-concentration interfacial layers (HCILs), competitive surface and solution dictate the charge-transfer dynamics and ultimately govern Li2S deposition at different phase boundaries. Density functional theory (DFT) calculations reveal that the aggregation of LiPSs alters molecular geometry, electronic properties and orbital hybridization, collectively facilitating charge transfer through highly concentrated LiPSs clusters. Guided by these insights, we design optimized electrodes that balance interfacial reaction pathways, enabling fast charging (4 C, 26.8 mA cm−2) and achieving high energy densities exceeding 400 Wh kg−1. These findings provide mechanistic understanding of interfacial reactions under practical working conditions and offer a design strategy to advance Li–S batteries. Visualization of concentration-driven phase segregation within high-concentration interfacial layers in the context of high-energy lithium–sulfur batteries using liquid-cell electrochemical transmission electron microscopy reveals competitive interfacial reactions under lean electrolyte conditions at different phase boundaries.

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

Semantic Reasoning in Medicine: The Role of Knowledge Graphs Across Five Key Domains

arXiv:2606.15155v1 Announce Type: new Abstract: Knowledge graphs (KGs) have emerged as a promising solution for integrating and reasoning over complex biomedical and clinical data in healthcare. By representing structured relationships among entities such as diseases, drugs, symptoms, and patient records, KGs provide a semantic backbone for decision-making, prediction, recommendation, and personalized care. Recent advances have demonstrated their utility across diverse medical applications–including clinical decision support systems, disease and treatment outcome prediction, health recommender systems, precision medicine, and medical question answering–where KGs often enhance interpretability, semantic coherence, and patient-specific reasoning. In parallel, a growing body of work focuses on medical KG generation itself, proposing frameworks that construct graphs from EHRs, clinical narratives, biomedical literature, and web resources using ontologies, semantic web technologies, deep-learning-based information extraction, and hybrid neuro-symbolic pipelines. Despite this progress, significant challenges remain, including limited and fragmented knowledge coverage, difficulties in aligning heterogeneous data sources, the fragility of current reasoning and representation-learning methods on dense multi-relational graphs, and unresolved issues related to privacy, bias, and accountability. This survey reviews and categorizes current research on KGs in medicine along both application-oriented and methodology-oriented dimensions, discusses their benefits and technical foundations, and outlines key limitations and open research directions. By analyzing trends, architectures, and evaluation practices, this work aims to guide future developments in KG-driven medical AI systems and support their safe and effective integration into healthcare environments.