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01.
medRxiv (Medicine) 2026-06-22

Pump-Free Patient-Derived Human Proximal Tubule Microphysiological System for Modeling Flow-Dependent Epithelial Maturation and Cisplatin Injury

Recent initiatives by the U.S. Food and Drug Administration and the National Institutes of Health to reduce animal testing in drug development have highlighted the need for in vitro platforms that better recapitulate human biology for preclinical safety assessment. Drug-induced nephrotoxicity remains a major cause of drug attrition, underscoring the need for human-relevant kidney models. To address this, a pump-free human patient-derived proximal tubule microphysiological system was developed by integrating human renal proximal tubular epithelial cells (hRPTECs), isolated from non-tumorous nephrectomy cortex, with a porous membrane-based microfluidic device. Expanded hRPTECs were cultured for 10 days under static conditions or rocker-driven shear stress approximating physiological proximal tubular flow. Shear stress increased epithelial density, enhanced proximal tubule marker expression (Na+/K+-ATPase and aquaporin-1), and improved Zonula occludens-1 and occludin localization. Bulk RNA sequencing demonstrated transcriptomic changes associated with enhanced apical maturation and epithelial signature. In cisplatin-induced injury assays, shear-conditioned epithelia exhibited reduced cell density and increased {gamma}H2AX staining, indicating greater sensitivity to nephrotoxicity. These findings demonstrate that rocker-driven shear stress promotes epithelial maturation in patient-derived hRPTECs. The pump-free human patient-derived proximal tubule microphysiological system offers a practical, scalable, and physiologically relevant platform for modeling flow-dependent proximal tubule biology and assessing human-relevant nephrotoxicity.

02.
arXiv (CS.LG) 2026-06-18

Diffusion-Proof: Recipe for Formal Theorem Proving Beyond Auto-Regressive Generation

arXiv:2606.19315v1 Announce Type: new Abstract: Enhancing the formal math reasoning capabilities of Large Language Models (LLMs) has become a key focus in both mathematical and computer science communities in recent years. While significant progress has been made in using state-of-the-art Auto-Regressive (AR) LLMs for formal theorem proving, these models suffer from inherent limitations. Their next-token prediction generation methods may yield suboptimal performance due to the challenges of long-range coherence and the compounding of errors over long sequences. Recent advancements in diffusion LLMs (dLLMs), which generate text through iterative denoising of a multi-token block, offer a promising alternative. However, the application of dLLMs to formal mathematics, where maintaining long-range coherence is critical, remains largely understudied. To address the challenges above, we propose **Diffusion-Proof**, to the best of our knowledge, the first framework to train and apply dLLMs for formal theorem proving. Our frameworks contain training and inference methods for two models. The first one is *dLLM-Prover-7B*, which performs whole-proof writing with long-range coherent tactic usage. The second one is *dLLM-Corrector-7B*, which is a novel large block diffusion-based correction model. It leverages the in-filling capabilities of dLLMs to perform local proof correction using bi-directional information. Extensive experiments demonstrate that **Diffusion-Proof** relatively significantly outperforms the AR LLM baseline trained under the same dataset. **Diffusion-Proof** achieves an absolute improvement of **1.61%** on ProofNet-Test and **6.14%** on MiniF2F-Test benchmarks compare to the baseline. Notably, **Diffusion-Proof** successfully resolves one IMO problem that more advanced thinking model DeepSeek-Prover-V2-7B could not solve, showcasing the unique advantage of dLLMs in formal theorem proving.

03.
arXiv (CS.CL) 2026-06-19

Quality Over Clicks: Iterative Reinforcement Learning for Early-Stage E-Commerce Query Suggestion

Existing dialogue systems rely on query suggestion to enhance user engagement. Recent approaches mainly optimize generative models using click-through rate (CTR) models to align with user preferences. However, these methods are less effective in early-stage deployment scenarios, where click feedback is sparse and insufficient for training a reliable CTR model. To bridge this gap, we propose QualEQS, a quality-first iterative reinforcement learning framework for e-commerce query suggestion. We formalize actionable suggestion quality along three dimensions that directly affect downstream usability: answerability, factuality, and information gain. To continuously improve from online traffic without click supervision, we further propose group-level disagreement among candidate suggestions to identify ambiguous query contexts and mine hard training cases for iterative refinement. We also introduce EQS-Benchmark, a dataset of 16,949 real-world e-commerce queries for offline training and evaluation. Experiments show that our quality-based offline metrics correlate strongly with online performance, providing a practical evaluation recipe for sparse-feedback deployment. In both offline and online settings, QualEQS consistently outperforms strong baselines, yielding a 6.81% improvement in online ChatPV in a real-world enterprise-level conversational shopping assistant system.

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

DuDi: Dual-Signal Distillation with Cross-Lingual Verbalizer

Small language models (SLMs) are efficient and scalable, but their multilingual capabilities degrade severely at sub-billion scales, especially for Southeast Asian (SEA) languages. We introduce DuDi, a dual-signal multilingual distillation framework that combines an online sequence-level signal with off-policy and on-policy token-level signals. DuDi further uses a cross-lingual verbalizer to refine teacher feedback and improve teacher-student transferability in multilingual settings. Experiments on SEA-HELM across multiple model families, scales, and teacher-student settings show that DuDi consistently outperforms competitive distillation baselines. Ablations and analyses confirm that sequence-level optimization, token-level supervision, and cross-lingual verbalization provide complementary and transferable learning signals for multilingual SLMs.

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

Benchmarking Large Vision-Language Models on Fine-Grained Image Tasks: From Evaluation to Diagnosis

Recent advancements in Large Vision-Language Models (LVLMs) have demonstrated remarkable multimodal perception and reasoning capabilities. While numerous benchmarks have evaluated LVLMs from holistic or task-specific perspectives, their capabilities on fine-grained image tasks-fundamental to computer vision-remain insufficiently understood. To address this gap, we introduce FG-BMK, a comprehensive fine-grained evaluation benchmark containing 1.01 million questions and 0.28 million images, covering diverse scenarios from common object-centric domains to specialized domains. FG-BMK jointly evaluates dialogue-level fine-grained semantic recognition and feature-level visual discriminability through human-oriented and machine-oriented paradigms, enabling diagnostic analysis of whether LVLM failures arise from insufficient visual representations, weak visual-to-semantic grounding, or limited fine-grained knowledge. Through extensive experiments on a diverse set of representative LVLMs/VLMs, we find that current LVLMs remain inadequate fine-grained recognizers, with failures arising from intertwined bottlenecks in visual representations, semantic grounding, modality alignment, and category-level knowledge. We further analyze training design factors for improving fine-grained capabilities and examine how visual and linguistic perturbations affect LVLM predictions. These findings provide diagnostic insights into the limitations of current LVLMs and offer guidance for future data construction and model design in developing more reliable LVLMs for fine-grained visual tasks. Our code is open-source and available at https://fg-bmk.github.io/.

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

Let Them Steal: Trapping Large Language Model Extraction Attacks with Knowledge Honeypot

arXiv:2606.15810v1 Announce Type: cross Abstract: Large language models deployed as commercial APIs are vulnerable to model extraction attacks, while existing defenses either act too late or degrade utility for legitimate users. We propose Knowledge Trap, a defense that redirects extraction attacks toward low-transferability knowledge through a Honeypot Knowledge Graph (HKG) and breadcrumb-guided exploration. Instead of blocking queries or perturbing outputs, Knowledge Trap consumes the attacker's limited query budget on knowledge with negligible downstream utility while preserving benign-user performance. Experiments in medical and financial domains show that Knowledge Trap reduces surrogate Agreement by 6.2\% on average without degrading legitimate-user accuracy, outperforming existing defenses that impose measurable user impact. These results suggest that defending knowledge-space traversal is a practical direction for mitigating LLM extraction attacks.

07.
medRxiv (Medicine) 2026-06-22

Substantia Nigra and Subthalamic Nucleus Deep Brain Stimulation Exert Opposing Effects on Novelty Recognition in Parkinson's Disease

Episodic memory plays a critical role in supporting adaptive behavior; however, whether it can be causally regulated in humans via deep subcortical stimulation remains unclear. In the present study, we investigated the differential effects of substantia nigra (SN) and subthalamic nucleus (STN) stimulation on episodic memory, as well as the underlying mechanisms of its associated brain networks, using a recognition memory task combined with concurrent functional magnetic resonance imaging in patients with Parkinson's disease. SN-DBS increased recognition sensitivity and reduced false alarms at both frequencies, whereas 10 Hz STN-DBS reduced sensitivity and increased false alarms. Functional connectivity analyses in the absence of DBS stimulation identified a false recognition-related network linking nigral, pallidal, subthalamic, medial temporal, frontal, and occipital regions. SN-DBS-related false alarm reduction tracked modulation of this circuit and was marked by its baseline vulnerability state. These behavioral effects mapped onto target-dependent parieto-occipital and SN-visual retrieval pathways, supporting a model in which DBS bidirectionally regulates recognition memory through target- and frequency-dependent subcortical-cortical circuits.

09.
arXiv (CS.CL) 2026-06-18

PEC-Home: Interpretation of Progressively Elliptical Commands in Smart Homes

Recent advancements in Large Language Models (LLMs) have empowered home assistants with natural language interaction capabilities. However, current assistants overlook the progressive omission that occurs in human dialogue as shared context accumulates, leading to more elliptical expressions for efficient communication. Thus, current assistants still struggle to interpret such elliptical expressions accurately, which limits their effectiveness in real-world applications. In practical smart home scenarios, assistants face two major challenges caused by elliptical commands: (1) referential ambiguity caused by different environmental expectations among multiple users; and (2) intention ambiguity resulting from user preferences that evolve over time or change with the environment. To address these challenges, we introduce PEC-Home, the first simulated home dataset specifically designed for interpreting progressively elliptical commands in smart homes. Extensive experiments on various LLMs, including GPT-4o, show that existing home assistants struggle to execute user-intended operations based solely on elliptical commands. Even when equipped with tools for storing and retrieving user dialogue history, execution accuracy remains below that achieved with complete commands.}.

10.
arXiv (CS.CV) 2026-06-11

FOCUS on Contamination: Hydrology-Informed Noise-Aware Learning for Geospatial PFAS Mapping

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants with significant public health impacts, yet large-scale monitoring remains severely limited due to the high cost and logistical challenges of field sampling. The lack of samples leads to difficulty simulating their spread with physical models and limited scientific understanding of PFAS transport in surface waters. Yet, rich geospatial and satellite-derived data describing land cover, hydrology, and industrial activity are widely available. We introduce FOCUS, a geospatial deep learning framework for PFAS contamination mapping that integrates sparse PFAS observations with large-scale environmental context, including priors derived from hydrological connectivity, land cover, source proximity, and sampling distance. These priors are integrated into a principled, noise-aware loss, yielding a robust training objective under sparse labels. Across extensive ablations, robustness analyses, and real-world validation, FOCUS consistently outperforms baselines including sparse segmentation, Kriging, and pollutant transport simulations, while preserving spatial coherence and scalability over large regions. Our results demonstrate how AI can support environmental science by providing screening-level risk maps that prioritize follow-up sampling and help connect potential sources to surface-water contamination patterns in the absence of complete physical models.

11.
bioRxiv (Bioinfo) 2026-06-15

Multiple Fault Analysis and Drug Therapy on Signaling Pathways Using Dynamic Bayesian Network-based Model

Cell growth is an intricate biological phenomenon that is closely regulated by the interplay between various growth factors and transcription factors. Signaling pathways are the main mediators in this event, which provide the driving force for mitosis or sometimes meiosis. However, when malfunctions occur within the biological network, they can cause uncontrolled cell division, regardless of external stimuli. By employing Dynamic Bayesian Networks (DBNs), these malfunctions can be explicitly simulated, offering insights into their effects on cellular behavior and growth regulation. To a significant extent, the resultant outcomes can be mitigated through the use of reduced drug combinations. This study delves into the intricacies of signaling pathway behavior under the influence of concurrent malfunctions. Initially, we replicate the effects of these dysfunctions within DBNs. Subsequently, drug therapy is applied to alleviate their impact. Our methodology introduces a parameter known as efficiency_score, enabling the identification of optimized drug combinations without prior knowledge of specific dysfunctions. Particularly relevant in the context of realistic cancer conditions, these tailored drug inhibition points demonstrate enhanced efficacy compared to conventional treatments. Leveraging GPU acceleration throughout the modeling process accelerates the analysis of multiple faults within the biological networks, rendering our approach notably faster and more efficient.

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

DYNA-PRUNER: Input-Adaptive Data-Model Co-Pruning for Efficient and Scalable Spatio-Temporal Media Prediction

Spatio-temporal prediction supports radar/satellite nowcasting and city-scale traffic monitoring, but modern models are often too expensive for real-time deployment. This stems from a mismatch between dense computation and strong input-dependent redundancy (e.g., calm seas or clear skies). To enable automated, resource-aware architecture optimization in scalable media analysis, we propose Dyna-Pruner, an end-to-end framework for input-dependent co-pruning of data and model structure. A shared-importance synchronization mechanism generates coupled masks that prune redundant regions and their corresponding computational units (e.g., convolutional filters), yielding per-sample sparse sub-networks at inference time. Experiments on WeatherBench, SEVIR, and TaxiBJ show seamless integration with CNN, RNN, and Transformer backbones, reducing FLOPs by up to $70\%$ and achieving a $2.5\times$ speedup on NVIDIA Jetson AGX Orin with negligible accuracy loss ($

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

Practical Anonymous Two-Party Gradient Boosting Decision Tree

arXiv:2605.26903v2 Announce Type: replace-cross Abstract: Structured data is well handled by gradient-boosted decision trees (GBDT), which are usually trained on vertically partitioned features across mutually distrustful parties. High speed and interpretability make GBDTs popular in finance and healthcare, where neural networks may fall short. Enabling secure computation for GBDTs poses unique challenges, requiring secure record alignment for comparison. Relying on private set intersection (PSI) is a de facto approach. Mistaking PSI for a safety measure actually exposes which record identifiers (IDs) are shared between the datasets. Although circuit-PSI could help, it is costly for generic uses. New ideas are needed to efficiently train in a "dark forest". Aiming to hide the IDs, we initiate the study of anonymous GBDT training on split data held by two parties. Dual circuit-PSI in our design lets the parties alternate as receiver to run pick-then-sum over local features. Via oblivious programmable pseudorandom functions, we propagate circuit-PSI outputs as shared state across runs. Avoiding universal alignment, we resolve the neglected dilemma that ID hiding incurs a cost that scales with domain size. Next, we halve the cost of ciphertext packing used to convert single-instruction multiple-data homomorphic encryption from (ring) learning with errors in prior secure GBDT (Usenix Security' 23) and related secure machine-learning computations. Comparative experiments show our protocol remains competitive with leaky approaches in efficiency. Enabling ID-hiding aggregation, our techniques can extend to other vertically partitioned analytics.

14.
arXiv (quant-ph) 2026-06-24

Nonlinear refractive index of warm rubidium vapor

arXiv:2606.24676v1 Announce Type: cross Abstract: The potential to precisely control both the linear and nonlinear index of refraction through optical manipulation of the atomic states has recently pushed warm alkali vapors to the forefront of research in the field of quantum sensors, quantum memories, and quantum fluids of light. Rubidium (Rb) vapor in centimeter-scale glass cells or millimeter-scale MEMS cells has proven to be a very promising platform for these applications, yet only a handful of research works have been dedicated to the investigation of the (non)linear refractive index of Rb vapor. We present results of theoretical calculations of the (non)linear refractive index of warm Rb vapor, based on the optical Bloch equations for 6-level Rb atoms interacting with a probe laser. They are compared to the experimental results obtained using an interferometric technique, showing excellent quantitative agreement. A Kerr nonlinear refractive index $n_2$ of up to $10^{-4}$ cm$^2$/W is obtained. Python scripts for all theoretical calculations presented in this work are provided, including the refractive index calculation, that can readily be used in practical implementations for simulating the (non)linear refractive index of Rb vapor including the effects of Doppler broadening, transit time broadening, pressure broadening, saturation, optical pumping, and spin-exchange collisions.

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

Propagating Structural Guidance: Synthesizing Fluorescein Angiography from Fundus Images and Sparse OCT Scans

Fundus fluorescein angiography (FFA) is critical for assessing retinal vascular abnormalities, but its acquisition is invasive and not always feasible. In contrast, color fundus photography (CFP) is non-invasive and widely accessible, which has motivated studies on CFP-to-FFA synthesis. However, prior works rely solely on CFP surface texture, fundamentally limiting the ability to reconstruct functional vascular information and subtle pathological changes. To address this, we propose a novel framework that synthesizes FFA from CFP with structural guidance provided by optical coherence tomography (OCT). We construct a multi-modal retinal imaging dataset with paired CFP, FFA, and OCT from 3,676 patient eyes–the first tri-modally aligned dataset in retinal imaging. To bridge the spatial gap between OCT and fundus modalities, we propose a Spatially Aligned Cross-Modal Fusion (SACMF) module that projects depth-resolved OCT features onto the fundus plane and injects them into the CFP encoder via adaptive layer normalization. Beyond feature fusion, we further introduce Token-wise Cross-Modality Alignment (TCMA), a token-level contrastive learning strategy that explicitly aligns CFP and FFA representations at corresponding spatial positions. Our method achieves superior synthesis performance compared to state-of-the-art methods. Moreover, extensive experiments demonstrate that the FFA images synthesized by our approach bring greater improvements in downstream disease diagnosis performance than existing methods, highlighting the clinical potential of our approach as a non-invasive decision-support tool in routine workflows. The code is available at https://github.com/while-plus/OCT-guide-FFA-Syn.

16.
arXiv (CS.AI) 2026-06-24

Lightweight Transformer Models for On-Device Fault Detection: A Benchmark Study on Resource-Constrained Deployment

Authors:

arXiv:2606.24173v1 Announce Type: cross Abstract: On-device fault detection enables real-time diagnostics without cloud dependency, but deploying machine learning models on resource-constrained hardware demands careful tradeoffs between accuracy, latency, and model size. We present a benchmark comparing traditional ML methods (Random Forest, XGBoost, SVM, Logistic Regression) against lightweight transformer architectures (DistilBERT, TinyBERT-6L, TinyBERT-4L, MobileBERT) for binary fault detection across three public datasets: NASA C-MAPSS turbofan degradation, SECOM semiconductor manufacturing, and UCI AI4I 2020 predictive maintenance. We evaluate classification performance (F1-score, AUC), model size, and CPU inference latency, and further assess INT8 dynamic quantization and a two-stage adaptive inference pipeline. Our results reveal that on well-separated sensor data (C-MAPSS), lightweight transformers match traditional ML at 87.8% F1 but at 100x the model size and 9000x the latency. TinyBERT-4L emerges as the most deployment-friendly transformer at 55 MB and 18 ms CPU latency. INT8 quantization reduces size by 25% while preserving 86.9% F1. Our adaptive pipeline, routing 97.9% of predictions through a quantized triage model and only 2.1% to a larger expert, achieves 87.6% F1 at 19.5 ms average latency. On severely imbalanced datasets (SECOM, UCI-PM), both traditional and transformer methods struggle significantly, highlighting fundamental limitations of current approaches for extreme class imbalance in fault detection. All code is publicly available.

17.
arXiv (CS.AI) 2026-06-19

Beyond Static Endpoints: Tool Programs as an Interface for Flexible Agentic Web Services

arXiv:2606.19992v1 Announce Type: cross Abstract: In the agentic web era, LLM-based agents increasingly invoke web services as tools, yet most interfaces remain static endpoints that poorly express long-horizon workflows with loops, conditionals, joins, and retries. We present ToolPro, which represents an agent's tool intent as an executable tool program that compactly encodes multi-step service interactions with explicit effect types. ToolPro combines constraint-guided program construction, effect-aware replay for exactly-once state-modifying calls, and a profile-driven policy that decides when program execution outperforms stepwise calling. We instantiate ToolPro over MCP-style services with WebAssembly sandboxing and evaluate it on diverse workflows of real-world applications. ToolPro reduces end-to-end latency by up to 53.4\% and client-side traffic by up to 96.1\%, with larger gains under higher network latency and workflow complexity.

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

Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness

arXiv:2606.18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference. Here we introduce Xcientist, a research harness that externalizes research synthesis and experimental validation into inspectable, contract-governed processes. Xcientist organizes literature evidence, idea states, implementation plans, ablation records and repair traces as persistent research artifacts, so that generated mechanisms can be grounded, executed, tested and revised without losing their evidential basis. We identify claim drift as a failure mode of automated research, where runnable artifacts no longer support the mechanism originally claimed. Across training-free memory systems, graph-structured traffic forecasting and multi-scale physics-informed neural networks, Xcientist preserves traceable trajectories from problem formulation to mechanism design, validation and bounded revision. These results suggest that AI scientists should be evaluated not only by their final artifacts, but by whether their synthesis and validation processes remain attributable, inspectable and scientifically accountable.

19.
arXiv (quant-ph) 2026-06-17

Cumulant expansion approach to the decay dynamics of interacting Mössbauer nuclei after strong impulsive excitation

arXiv:2510.00970v2 Announce Type: replace Abstract: Recent progress in accelerator-based x-ray sources brings higher excitation of ensembles of Mössbauer nuclei closer to experimental feasibility. Yet, a theoretical modeling of the decay dynamics of the interacting nuclear ensemble after the impulsive excitation is still an open challenge. Here, we derive a set of nonlinear equations which is capable of efficiently modeling large nuclear ensembles for arbitrary degrees of excitation. As key signature for higher excitation, we identify a non-linear time-evolution of the nuclear dipole phase, which can be tuned via the scattering geometry, and interferometrically be measured. Furthermore, we identify interesting finite-size effects in the nuclear dynamics of small ensembles. Our results provide important guidance for future experiments aiming at the non-linear excitation of nuclei. We further envision the exploration of finite size-effects in Mössbauer spectroscopy with highest spatial resolution, i.e., small sample volumes.

20.
arXiv (CS.CV) 2026-06-17

Response-Aware Multimodal Learning for Post-Treatment Visual Acuity Forecasting

Long-term visual acuity (VA) forecasting after anti-VEGF therapy is important for counseling and follow-up planning in diabetic macular edema (DME), yet remains challenging when only early post-treatment findings are available. While prior OCT-based methods mainly focus on short-term response or single-endpoint prediction, multi-horizon VA forecasting from early longitudinal data remains insufficiently under-explored. In this study, we assembled a real-world cohort of 188 anti-VEGF–treated DME patients with paired baseline and month-1 OCT scans, along with tabular OCT-derived biomarkers and non-imaging clinical variables. Using only these early data, we formulate a multi-horizon VA forecasting problem aimed at predicting visual outcomes at 3, 6, 12, 18, and 24 months, reflecting clinically meaningful follow-up intervals. We propose ReVA, a response-aware multimodal framework that combines baseline and month-1 OCT features with tabular variables to capture disease status and early treatment response. ReVA integrates spatial OCT attention, dependency-aware tabular encoding, and cross-modal fusion to predict patient-specific long-term VA trajectories. The proposed framework achieves MAE=0.1246, RMSE=0.1621, and R^2=0.6064 for 24-month VA prediction, with consistent performance across all forecast horizons. Our findings show that incorporating early treatment-response signals enables clinically meaningful long-term visual acuity forecasting, supporting data-driven decision support for routine anti-VEGF management. Code and pretrained models will be released on https://github.com/nguyenpbui/ReVA.

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

Scalable and Interpretable Representation Alignment with Ordinal Similarity

arXiv:2606.16379v1 Announce Type: new Abstract: Evaluating representation similarity is fundamental to representation learning. However, existing metrics suffer from significant limitations: they lack interpretability due to shifting baselines, lack robustness to outliers, and are computationally intractable for large datasets, forcing reliance on heuristic approximations. To address this, we develop an ordinal-similarity framework, instantiated by the Triplet (TSI) and Quadruplet (QSI) Similarity Indices, which measure alignment by quantifying the consistency of ordinal relationships. We theoretically demonstrate this formulation is inherently interpretable, robust to outliers, and computationally efficient. Finally, we establish a formal equivalence between TSI and local neighborhood alignment, measured by Mutual Nearest Neighbors. Empirically, we validate these properties and show that ordinal similarity offers a scalable approach to measuring alignment, enabling practitioners to better understand and design representations.

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

TIMI: Training-Free Image-to-3D Multi-Instance Generation with Spatial Fidelity

Precise spatial fidelity in Image-to-3D multi-instance generation is critical for downstream real-world applications. Recent work attempts to address this by fine-tuning pre-trained Image-to-3D (I23D) models on multi-instance datasets, which incurs substantial training overhead and struggles to guarantee spatial fidelity. In fact, we observe that pre-trained I23D models already possess meaningful spatial priors, which remain underutilized as evidenced by instance entanglement issues. Motivated by this, we propose TIMI, a novel Training-free framework for Image-to-3D Multi-Instance generation that achieves high spatial fidelity. Specifically, we first introduce an Instance-aware Separation Guidance (ISG) module, which facilitates instance disentanglement during the early denoising stage. Next, to stabilize the guidance introduced by ISG, we devise a Spatial-stabilized Geometry-adaptive Update (SGU) module that promotes the preservation of the geometric characteristics of instances while maintaining their relative relationships. Extensive experiments demonstrate that our method yields better performance in terms of both global layout and distinct local instances compared to existing multi-instance methods, without requiring additional training and with faster inference speed.

23.
arXiv (CS.AI) 2026-06-18

What Must Generalist Agents Remember?

arXiv:2606.18746v1 Announce Type: new Abstract: This paper develops a formal account of what generalist agents must store in memory in order to act near-optimally across multiple environments and goals. It shows that when two domains share an observational bottleneck but require incompatible optimal actions, any uniformly near-optimal policy must induce distinct memory distributions at that bottleneck. The result yields a separation theorem: sufficiently successful agents cannot rely only on current state observations, but must preserve domain-relevant information in memory. The paper further shows that if an agent's memory contains enough information to estimate values for related goals, then that memory can be used to approximately reconstruct the agent's local transition dynamics. Together, these results characterize memory as the substrate that supports domain disambiguation, transition-model reconstruction, and planning for generalist agents.

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

Computational references are not experiments: pre-registered validation of machine-learned sodium-cathode voltages

arXiv:2606.23725v1 Announce Type: cross Abstract: Machine-learning screens for battery materials are trained and judged almost entirely against computed reference voltages, and those references carry their own systematic errors. We report a case in which this matters quantitatively: our own screening stack (a graph-network voltage screen, a prior-art triage layer, and a local PBE+U bench) fails pre-registered validation against experiment-anchored literature values. Verdict thresholds, failure modes, and the primary metric were committed before analysis. On an operator-audited set of known Na-ion cathodes (n = 6 after one documented exclusion; verdict unchanged at n = 7), the raw held-out mean absolute error was 0.67 V, the pre-registered conservative metric, the upper 95% confidence bound of the cross-validated bias-corrected error, was 1.09 V, and the residual was strongly voltage-dependent (r = -0.94), so no additive calibration is valid. On the two compounds where prediction, database reference, and experiment could all be compared, the Materials Project PBE+U reference sat about 0.54 V below measurement: the reference, not the model, dominated the error. A prior-art screen found at least 70% of the targeted Na substitution space already published. We retire the screen, bound what "verified" means for our DFT ledger, and pre-register a calibration audit of it against four benchmark Li couples.

25.
Nature (Science) 2026-06-24

Zero-shot design of drug-binding proteins via neural iterative selection−expansion

Authors:

The design of proteins that bind to small molecules has been challenging because it requires simultaneous optimization of the protein sequence, protein structure and ligand conformation1–7. Current deep-learning algorithms have struggled to navigate this landscape, precluding the zero-shot design of binders. Here we show that by combining two neural networks in an iterative design algorithm, small-molecule binding proteins can be created from scratch with high accuracy. We trained a graph neural network—ligand-aware sequence engineering message-passing neural network (LASErMPNN)—to design compatible protein sequences for an input protein backbone and docked ligand. We paired  LASErMPNN with a structure predictor that models a three-dimensional protein–ligand complex for an input protein sequence and ligand identity. The closed-loop iteration of these reciprocal networks optimized sequence–structure–ligand compatibility, and outperformed a comparable design loop using a physics-based energy function. We used our strategy, termed neural iterative selection–expansion (NISE), to design proteins that, using different folds, specifically bind to two chemically distinct small-molecule drugs, exatecan and apixaban, with success rates of 100% and 83%, respectively. The tightest NISE binders had nanomolar-to-picomolar affinities, surpassing those of the next-leading method by 70-fold for exatecan and nearly 10,000-fold for apixaban. LASErMPNN then suggested two amino-acid substitutions that improved the affinity of the tightest exatecan binder by 100-fold without any experimental input. The optimized binder protected the labile lactone ring of exatecan from hydrolysis for days. Our work describes a general recipe for using neural networks to automate the design of small-molecule binding proteins for applications in drug delivery, sensing and catalysis.  By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity and success rates, showing promise for applications in drug delivery and sequestration.