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

EARS: Explanatory Abstention for Reliable Sub-Agent Modeling in Large-scale Multi-Agent Systems

In large-scale enterprise settings, centralized multi-agent systems (MAS) are increasingly adopted, in which a coordinator delegates user requests to lightweight, domain-specialized sub-agents. While this architecture improves modularity, scalability, and cost efficiency, its reliability depends not only on accurate routing but also on sub-agents' ability to calibrate their responses to capability constraints. In particular, sub-agents built on smaller fine-tuned models often struggle with such calibration, leading them to over-answer ambiguous, underspecified, misrouted, or unsupported requests and produce hallucinated outputs instead of actionable feedback. To address this challenge, we present EARS (Explanatory Abstention for Reliable Sub-Agent Modeling), a production-oriented framework that reframes sub-agent abstention as an inter-agent communication protocol: a sub-agent does not merely abstain, but exposes an actionable failure state to the coordinator. EARS curates human-agent interaction data using an ensemble of calibrated LLM-as-a-Judge models, producing structured abstention labels and rationales under a taxonomy of sub-agent failure modes. These data are used to fine-tune sub-agents to detect failure conditions and return rationales for coordinator-level clarification, rerouting, or fallback. We evaluate EARS in a large-scale production e-commerce assistant supporting enterprise business intelligence workflows. EARS improves the overall response pass rate from 68.5% to 78.9%, demonstrating that sub-agent-side explanatory abstention improves MAS reliability.

02.
medRxiv (Medicine) 2026-06-11

Advancing Clinical Implementation of Cardiovascular Polygenic Risk Scores Through Patient-Level Robustness Assessment

Background and Aims: Polygenic risk scores (PRSs) for atherosclerotic cardiovascular disease (ASCVD) can perform equivalently at the population level yet disagree for individual patients. We examined whether such intra-individual variability reflects genuinely complementary risk information or mainly statistical and methodological uncertainty, and whether it affects clinical classification once PRSs are integrated into SCORE2-OP. Methods: In 4,137 ASCVD-free participants of the CoLaus|PsyCoLaus cohort (478 incident events over a median 14.4 years), we identified 16 ASCVD-PRSs with practically equivalent population-level performance using Bayesian equivalence testing. We quantified intra-individual variability (standard deviation, coefficient of variation, intraclass correlation, Cohen's kappa, extreme discordance), tested whether discordance exceeded chance, decomposed scores into shared and unique genetic components, and assessed variability after integration into SCORE2-OP, benchmarked against perturbation of systolic blood pressure. Results: For a typical individual, risk estimates varied by 18 percentile points across PRSs. Discordance matched chance expectations under a shared-signal model, with no distinct phenotypic profile among discordant individuals, and predictive power resided overwhelmingly in the shared genetic component. Variability tracked PRS size and weighting rather than distinct variants. After integration into SCORE2-OP, 75.6% of participants were placed in different categories by at least one model and 54.6% as both low and high risk; instability was concentrated near guideline thresholds and far exceeded that from blood-pressure measurement error. Conclusions: Equivalent population-level performance is not sufficient to treat PRSs as interchangeable at the individual level, and methodological standardisation and pragmatic clinical trials remain necessary to determine whether PRS integration improves long-term cardiovascular outcomes.

03.
arXiv (CS.CV) 2026-06-17

Beyond MACs: Hardware Efficient Architecture Design for Vision Backbones

Vision backbone networks play a central role in modern computer vision. Enhancing their efficiency directly benefits a wide range of downstream applications. To measure efficiency, many publications rely on MACs (Multiply Accumulate operations) as a predictor of execution time. In this paper, we experimentally demonstrate the shortcomings of such a metric, especially in the context of edge devices. By contrasting the MAC count and execution time of common architectural design elements, we identify key factors for efficient execution and provide insights to optimize backbone design. Based on these insights, we present LowFormer, a novel vision backbone family. LowFormer features a streamlined macro and micro design that includes Lowtention, a lightweight alternative to Multi-Head Self-Attention. Lowtention not only proves more efficient, but also enables superior results on ImageNet. Additionally, we present an edge GPU version of LowFormer, that can further improve upon its baseline's speed on edge GPU and desktop GPU. We demonstrate LowFormer's wide applicability by evaluating it on smaller image classification datasets, as well as adapting it to several downstream tasks, such as object detection, semantic segmentation, image retrieval, and visual object tracking. LowFormer models consistently achieve remarkable speed-ups across various hardware platforms compared to recent state-of-the-art backbones. Code and models are available at https://github.com/altair199797/LowFormer/blob/main/Beyond_MACs.md.

04.
arXiv (CS.AI) 2026-06-15

CARE: Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation

arXiv:2606.14581v1 Announce Type: cross Abstract: Granting LLMs direct control over costly, irreversible scientific experiments leads to unsafe exploration and unstable performance, but discarding LLM creativity entirely sacrifices significant optimization potential. We introduce CARE (Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation), an auditable controller for high-throughput experimentation (HTE) optimization that keeps a non-LLM incumbent optimizer as the default action path while using LLMs to revise challenger ranking policies. Before each outcome is revealed, a public-evidence intervention gate compares the challenger with the incumbent. It authorizes the challenger's selection only when the evidence available before selection supports the change, with the decision recorded in the audit log. CARE outperforms all other evaluated methods on Minerva/Olympus and ChemLex benchmarks, with final-best improving from 80.0 to 88.5 on Minerva/Olympus and from 83.9 to 92.1 on ChemLex, relative to the public incumbent. Our experiments indicate that LLM self-evolution is more reliable when it expands the proposal space under an auditable controller, rather than directly choosing experiments.

05.
Nature (Science) 2026-06-22

Why heritage sites are at risk in a warming world — and how to save them

As rising seas and intensifying disasters threaten historic sites worldwide, new ways to understand, preserve and adapt these places are needed urgently. As rising seas and intensifying disasters threaten historic sites worldwide, new ways to understand, preserve and adapt these places are needed urgently.

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

Relativistic Locality from Electromagnetism to Quantum Field Theory

arXiv:2412.11532v2 Announce Type: replace Abstract: Electromagnetism is the paradigm case of a theory that satisfies relativistic locality. This can be proven by demonstrating that, once the theory's laws are imposed, what is happening within a region fixes what will happen in the contracting light-cone with that region as its base. The Klein-Gordon and Dirac equations meet the same standard. We show that this standard can also be applied to quantum field theory (without collapse), examining two different ways of assigning reduced density matrix states to regions of space. Our preferred method begins from field wave functionals and judges quantum field theory to be local. Another method begins from particle wave functions (states in Fock space) and leads to either non-locality or an inability to assign states to regions, depending on the choice of creation operators. We take this analysis of quantum field theory (without collapse) to show that the many-worlds interpretation of quantum physics is local at the fundamental level. We argue that this fundamental locality is compatible with either local or global accounts of the non-fundamental branching of worlds, countering an objection that has been raised to the Sebens-Carroll derivation of the Born Rule from self-locating uncertainty.

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

TERMS-Bench: Diagnosing LLM Negotiation Agents Beyond Deal Rate

arXiv:2605.13909v2 Announce Type: replace-cross Abstract: Negotiation is a central mechanism of economic exchange, shaping markets, procurement, labor agreements, and resource allocation. It is also a canonical testbed for agentic language models, requiring multi-turn interaction under hidden preferences, strategic communication, and binding constraints. These properties make negotiation hard to evaluate: unlike math or code, it has no intrinsic verifier. Existing LLM negotiation evaluations rely on LLM-vs.-LLM interaction or aggregate outcomes such as deal rate, leaving failures opaque. We introduce Terms-Bench, short for Testbed for Economic Reasoning in Multi-turn Strategy, a Bayesian-game framework that makes the environment itself the verifier by specifying the counterpart's latent type, policy, and payoff structure. We instantiate it in bilateral price negotiation, where the counterpart's private state and simulator policy are hidden from the agent but observable to the evaluator. This turns the counterpart from a black-box opponent into a diagnostic instrument, enabling agent-attributable failure analysis and oracle-reference optimality gaps. Evaluating 13 LLM agents spanning frontier systems from major providers, Terms-Bench turns negotiation evaluation from aggregate ranking into actionable diagnosis: where agents fail, why they fail, and what to strengthen. Empirically, frontier models saturate deal rate yet diverge in surplus extraction, cue use, belief calibration, and compliance, revealing agent-specific bargaining bottlenecks masked by prior benchmarks.

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

Graph Learning Should Move Beyond Restrictive Views of Spectral and Message-Passing GNNs

arXiv:2602.10031v2 Announce Type: replace Abstract: Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral GNNs, reflecting two largely separate research traditions in machine learning and signal processing. While MPNNs have a precise definition, there is no widely accepted criterion for what makes a mapping a spectral GNN. Most existing work restricts spectral GNNs to layered architectures based on linear spectral filters. Under this restriction, we show that spectral and spatial GNNs have largely equivalent expressive power. To promote progress in the field, we propose a precise definition of spectral GNNs based on eigenbasis symmetries, in contrast to the definition of MPNNs via neighborhood permutation symmetries. We further argue that the two perspectives offer complementary strengths. MPNNs provide a natural language for discrete structure and expressivity analysis through tools from logic and graph isomorphism, while the spectral perspective offers principled tools for understanding smoothing, bottlenecks, stability, and community structure. Overall, we argue that progress in graph learning will be accelerated by clarifying the similarities and differences between these perspectives and by moving toward a unified theoretical framework.

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

Bridging Modality Disconnect in Self-Reflection via Closed-Loop Visually Grounded Verification

In the era of Vision-Language Models (VLMs), enhancing multimodal reasoning capabilities remains a critical challenge, particularly in handling ambiguous or complex visual inputs, where initial inferences often lead to hallucinations or logic errors. Existing VLMs often produce plausible yet ungrounded answers, and even when prompted to "reflect", their corrections may remain detached from the image evidence. To address this, we propose the MIRROR framework for Multimodal Iterative Reasoning via Reflection On visual Regions. By embedding visual reflection as a core mechanism, MIRROR is formulated as a closed-loop process comprising draft, critique, region-based verification, and revision, which are repeated until the output is visually grounded. To facilitate training of this model, we construct **ReflectV**, a visual reflective dataset for multi-turn supervision that explicitly contains reflection triggers, region-based verification actions, and answer revision grounded in visual evidence. Experiments on both general vision-language benchmarks and representative vision-language reasoning benchmarks show that MIRROR improves correctness and reduces visual hallucinations, demonstrating the value of training reflection as an evidence-seeking, region-aware verification process rather than a purely textual revision step.

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

DreamX-World 1.0: A General-Purpose Interactive World Model

DreamX-World 1.0 is a general-purpose interactive text/image-to-video world model for controllable long-horizon generation. It supports camera navigation, revisits to previously observed regions, and promptable events across photorealistic, game-style, and stylized domains. Our data engine combines camera-accurate Unreal Engine rendering, action-rich gameplay recordings, and real-world videos with recovered camera geometry. For camera control, we introduce E-PRoPE, a lightweight variant of projective positional encoding that retains PRoPE's projective camera geometry while applying camera-aware attention to spatially reduced tokens. We convert a bidirectional video generator into a few-step autoregressive world model using causal forcing, DMD-style distillation, and long-rollout training. Training on self-generated long-horizon contexts exposes the model to its own generated history and reduces the style and color drift that accumulates across autoregressive chunks. Memory-Conditioned Scene Persistence retrieves earlier views through camera-geometry-based retrieval, while residual recycling makes the conditioning path less sensitive to imperfect memory latents. Event Instruction Tuning adds composable event control, and reinforcement learning alignment recovers camera control and visual quality after distillation. With mixed-precision DiT execution, residual reuse, 75\%-pruned VAE decoding, and asynchronous pipeline parallelism, DreamX-World 1.0 reaches up to 16\,FPS on eight RTX\,5090 GPUs. On our 5-second basic evaluation, DreamX-World 1.0 achieves a camera-control score of 73.75 and an overall score of 84.76, outperforming HY-WorldPlay 1.5 and LingBot-World in overall score, which achieve 80.79 and 80.45, respectively.

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

A quantum implementation of high-order power method for estimating geometric entanglement of pure states

arXiv:2405.19134v3 Announce Type: replace Abstract: Entanglement is one of the fundamental properties of a quantum state and is a crucial differentiator between classical and quantum computation. There are many ways to define entanglement and its measure, depending on the problem or application under consideration. Each of these measures may be computed or approximated by multiple methods. However, hardly any of these methods can be run on near-term quantum hardware. This work presents a quantum adaptation of the iterative high-order power method for estimating the geometric measure of entanglement of multi-qubit pure states using rank-1 tensor approximation. This method is executable on early fault-tolerant (hybrid) quantum hardware and does not depend on quantum memory. We simulate this algorithm and mitigate the effects of noise on the results of the computation using a theoretical model based on a known mitigation approach, which assumes a global depolarising noise channel.

12.
medRxiv (Medicine) 2026-06-16

AI-assisted continuous-time modelling of metastatic breast cancer reveals subtype-specific spatiotemporal organ interactions

Metastatic breast cancer is one of the leading causes of premature mortality among women worldwide. A major barrier to optimal care is the marked heterogeneity in both the temporal dynamics of metastatic spread and the organ-specific spatial distribution of metastases. Existing analyses do not adequately capture this complexity, as they either neglect temporal dependencies or assume independence between metastasic sites. As a result, it remains unclear how established metastases influence subsequent organ-specific dissemination. We address this question using patient-level longitudinal trajectories from a large multicentre real-world metastatic breast cancer registry, combined with an AI-assisted disease-progression modelling framework based on continuous-time Markov chains that represent combinations of metastatic sites and the non-uniform and practice-driven timing of radiologic response assessments, as encountered in routine clinical care. We present a stochastic model determined by progression rates, which are parameterised to capture baseline organ-specific transition risks, patient-level covariates, and pairwise inter-organ interaction effects. High-dimensional treatment information is incorporated using an large language model based encoding. We find that metastatic spread follows non-independent, subtype-specific spatiotemporal patterns, with subtype-specific inter-organ interaction patterns that shape progression. Visceral metastases, particularly lung and liver metastasis, are associated with an increased hazard of subsequent brain metastasis, with effects varying across hormone receptor-positive, HER2-positive, and triple-negative subtypes. Together, these findings define a clinically relevant spatiotemporal architecture of metastatic progression in breast cancer. This framework enables refined mechanism-informed risk stratification and provides a data-driven rationale for targeted and risk-adapted – rather than symptom-triggered – surveillance strategies.

13.
arXiv (CS.AI) 2026-06-11

Forecasting Future Behavior as a Learning Task

arXiv:2606.11445v1 Announce Type: new Abstract: Trust in an AI system is often anchored by explanations of how it works, which one then uses to forecast its behavior on new inputs. For large reasoning models (LRMs), this conventional route is particularly difficult to follow: explanation methods for single token generations do not naturally generalize to long trajectories, and the trajectories themselves are often not faithful when read as natural language. We propose an alternative that bypasses the explanation step: treat behavior forecasting as a learnable task and train Behavior Forecasters that operates on a single reasoning trajectory to make the same forecasts one would typically seek from an explanation. The forecaster's training data is obtained by querying the LRM with no human annotation, and its inference is done in a single forward pass. We instantiate this approach on two tasks: how likely the LRM is to repeat its answer on re-runs, and how removing parts of the input changes its answer. We evaluate this approach on both tasks across three diverse reasoning datasets and find that trained Behavior Forecasters are more accurate than GPT-5.4 and Claude Opus-4.6 reading the same trajectories as naive readers, at a small fraction of their inference cost. We find that fine-tuning the backbone end-to-end and initializing it from the target LRM are each necessary for strong performance. These results show that the reasoning trajectory carries information about the LRM's future behavior that goes beyond what naive reading conveys.

14.
bioRxiv (Bioinfo) 2026-06-18

pykarambola: Minkowski tensor morphometry of 3D structures

Three-dimensional biological morphologies encode functional and physiological state, yet the directional, orientational, and topological properties of these shapes are rarely captured by morphometric tools available for bioimage analysis. Minkowski tensors are mathematically rigorous tensor-valued measures that encode surface curvature and directionality for objects of arbitrary topology, with tensor eigensystems that directly quantify elongation axes and anisotropy. A C++ implementation, karambola, computes Minkowski tensors for triangulated surfaces but is inaccessible within Python-based bioimage workflows. Here we present pykarambola, a pip installable Python package that accepts NumPy arrays and standard mesh formats and returns Minkowski tensors, including derived anisotropy and orientation quantities. A high-level label-image API converts 3D integer arrays into per-object Minkowski tensors in a single call, making pykarambola directly compatible with the output of widely used segmentation tools. An optional Cython extension accelerates graph-traversal steps of mesh initialization for large-scale analyses. Benchmarked on 1,584 adrenal gland meshes, pykarambola reproduces all 121 C++ karambola output features to near-floating-point agreement and, in the pure-Python build, is 2.8x faster at 28^3 and 1.5x faster at 64^3 voxel resolution, with speedups primarily attributable to karambola's sequential per-object file I/O. pykarambola is freely available as an open-source software package.

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

Question-Aware Evidence Ledgers for Video Relational Reasoning

The VRR-QA challenge evaluates visual relational reasoning in videos, where answers often depend on implicit spatial relations, event boundaries, target identity, and dialogue context rather than a single salient frame. We present a test-time reasoning pipeline built around a strong GPT-5.5 video QA solver and a set of question-aware evidence ledgers. The initial solver answers each question from a uniform video representation, while routed ledgers are prompted to make the required targets, count units, reference frames, and temporal or spatial scope explicit for counting, spatial, endpoint, viewpoint, and dialogue reasoning. External tools such as open-vocabulary detection, depth cues, pair crops, ASR, and scene-graph ledgers are used only as evidence sources. A conservative gate keeps the current answer unless independent evidence uniquely supports a different option. The final evidence-gated pipeline achieves 92.95% overall accuracy and 93.79% macro accuracy on the challenge test split.

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

Discriminative Span as a Predictor of Synthetic Data Utility via Classifier Reconstruction

In many real-world computer vision applications, including medical imaging and industrial inspection, binary classification tasks are characterized by a severe scarcity of positive samples. A widely adopted solution is to generate synthetic positive data using image-to-image transformations applied to negative samples. However, a fundamental challenge remains: how can we reliably assess whether such synthetic data will improve downstream model performance? In this work, we propose a geometry-driven metric that predicts the utility of synthetic data without requiring model training. Our approach operates in the embedding space of a pre-trained foundation model and represents the dataset through difference vectors between samples. We evaluate whether the weight vector of a linear classifier can be expressed within the subspace spanned by these variations by measuring the relative projection error. Intuitively, if the variations induced by synthetic data capture task-relevant directions, their span can approximate the classifier, resulting in low projection error. Conversely, poor synthetic data fails to span these directions, leading to higher error. Across multiple datasets and architectures, we show that this metric exhibits strong correlation with downstream classification performance of CNNs trained on mixtures of real negative and synthetic positive data. These findings suggest that the proposed metric serves as a practical and informative tool for evaluating synthetic data quality in data-scarce settings.

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

WorldReasoner: Evaluating Whether Language Model Agents Forecast Events with Valid Reasoning

Forecasting real-world events requires language-model agents to reason under uncertainty from incomplete, time-bounded information. Yet evaluating whether agents genuinely forecast requires more than final-answer accuracy: a model may be correct by recalling memorized training facts, citing fabricated evidence, or producing an unsupported causal story. We present WorldReasoner, an evaluation framework for temporally valid event forecasting. Each task gives an agent a resolved forecasting question, a simulated forecast date, and access only to evidence available before that date; after resolution, the framework scores the submitted probability, cited evidence, and optional causal event graph. WorldReasoner reports three complementary axes: outcome quality against resolved answers, evidence quality over cited sources, and reasoning quality against post-resolution hindsight graphs. The benchmark is built by an agentic construction pipeline that generates forecasting questions, collects time-stamped evidence, and builds hindsight reference graphs at scale, yielding 345 resolved tasks derived from 14,141 articles with graphs covering 8,087 extracted events. Across six controlled agent settings, temporally valid retrieval is the strongest driver of outcome accuracy; causal graph construction improves key-event recovery; and correct graph-enabled forecasts are more strongly grounded in key events and relevant sources, yet agents still struggle to convert grounded evidence into calibrated probabilities.

18.
arXiv (CS.LG) 2026-06-11

Renewable Lasso without Batch-Number Constraints: A Gradient-Enhanced Approach

arXiv:2606.11738v1 Announce Type: cross Abstract: We study online estimation for high-dimensional generalized linear models with streaming data. First, for the non-distributed setting, we propose a gradient-enhanced surrogate loss that approximates the cumulative loss using only historical summaries, which modifies and improves upon the existing renewable estimation approach for the same model in the high-dimensional setting, and removes the batch-number constraint in previous studies. We then extend the method to distributed streaming data under the master-client architecture, where batches are partitioned across sites and only summaries (gradient vectors) are exchanged. Instead of directing applying the popular method of Jordan et al. (2019) to the surrogate quadratic loss, our adjusted approach does not require the clients to compute the full surrogate loss. We derive non-asymptotic error bounds under the high-dimensional scaling, without the stringent constraint on the number of batches in the previous studies. Simulation results under linear and logistic models, together with a real-data application, show improved accuracy over existing renewable estimators.

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

Beyond Native Success: Auditing Deployment-Interface Exposure of CLIP Backdoors

Contrastive Language-Image Pre-training models are widely reused across downstream interfaces, including feature extraction, retrieval, reranking, and selection. Existing CLIP backdoor, however, usually validate attacks on a small attack-native task, leaving unclear whether the same poisoned checkpoint remains exposed, weakens, or becomes not applicable when reused through other interfaces. We introduce DIFE, a Deployment-Interface Footprint Evaluation framework that audits backdoored CLIP checkpoints across deployment interfaces. DIFE makes various evaluations comparable by specifying each interface's component readout, trigger channel, target event, reference condition, and metric. DIFE also introduces effective-footprint diagnosis to identify the reusable CLIP component or component combination that carries exposure and explains where risk transfers. Auditing reproduced CLIP backdoors with DIFE reveals a structured landscape: native success is not a checkpoint-level risk certificate, exposure follows component footprints, text-side poisoning does not yield textual-encoder control, and some coupled attacks remain mechanism-bound. This audit reveals a import gapin existing CLIP backdoors: a textual encoder that itself becomes a reusable carrier of adversarial behavior. We therefore introduce BadTextTower to fill this gap. BadTextTower produces strong text-conditioned retrieval, reranking, and selection exposure while leaving visual-only reuse nearly clean.

20.
arXiv (CS.LG) 2026-06-15

Graph Diffusion Residuals for Control-Function Instrumental Variables

arXiv:2606.14636v1 Announce Type: new Abstract: Control-function instrumental variable estimators need a first-stage residual, not merely a first-stage prediction. High-capacity first stages can interpolate treatment and leave too little residual information for the outcome equation. We study Adaptive Anisotropic Instrumental Heat Flow (A-IHF), a deterministic graph-diffusion residual extractor for flexible control functions. A-IHF treats treatment as a signal on a graph of first-stage features, uses pilot diffusion to detect large treatment jumps, attenuates conductance across those jumps, and computes the generated control with a sparse graph resolvent. Its observational selection rule uses only $(Z,X)$, combining graph generalized cross-validation, roughness, residualized-treatment relevance, and graph-admissibility filtering. The analysis decomposes error into structural leakage, residual attenuation, and residualized treatment variation, yielding finite-sample bounds, graph-admissibility rates under latent piecewise-smooth geometry, and finite-path selection calibration. Across 54 synthetic benchmark cells with tuned graph, kernel, tree, boosting, series, and neural control-function baselines, guarded observational A-IHF has the lowest average structural-response MSE; the A-IHF family beats the best non-A-IHF baseline in 32 cells. Performance is strongest when the graph captures piecewise-smooth first-stage structure.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

22.
Nature (Science) 2026-06-15

Nanocrystal-tailored recombination for all-perovskite tandem solar modules

作者:

The commercialization of all-perovskite tandem solar modules is hindered by the reliance on the conventional gold-based tunnel recombination junction (TRJ)1,2. Specifically, this TRJ introduces substantial near-infrared parasitic absorption3 and suffers from interfacial instability4, limiting both photocurrent generation and operational durability. Here, we develop a solution-processed interconnecting layer based on surface-engineered indium oxide (In2O3) nanocrystals featuring high optical transparency, wherein controlled nanocrystal morphology and tailored ligand chemistry enable smooth interfacial contact and favorable energy level alignment. Critically, we introduce a phosphonic acid additive into the lead–tin (Pb–Sn) perovskite precursor, which synergistically improves the electronic contact with the In2O3 recombination layer, thereby enhancing hole extraction. In addition, the additive regulates perovskite crystallization to mitigate residual strain during film formation, ensuring high-quality large-area deposits. This coordinated interfacial and crystallization engineering strategy simultaneously enhances carrier recombination efficiency at the interconnection layer, improves carrier extraction, and promotes large-area film uniformity in all-perovskite tandems. As a result, a 65-cm2 all-perovskite tandem solar module achieves a certified power conversion efficiency of 26.2%5, with an open-circuit voltage of 2.182 V, a fill factor of 77.4%, and a short-circuit current density of 15.6 mA cm-2 in terms of averaged subcell performance, measured by Japan Electrical Safety and Environment Technology Laboratories (JET). This marks a significant advance toward scalable perovskite tandem photovoltaics.

23.
arXiv (CS.LG) 2026-06-19

Reversible Residual Normalization Alleviates Spatio-Temporal Distribution Shift

arXiv:2604.15838v2 Announce Type: replace Abstract: Distribution shift severely degrades the performance of deep forecasting models. While this issue is well-studied for individual time series, it remains a significant challenge in the spatio-temporal domain. Effective solutions like instance normalization and its variants can mitigate temporal shifts by standardizing statistics. However, distribution shift on a graph is far more complex, involving not only the drift of individual node series but also heterogeneity across the spatial network where different nodes exhibit distinct statistical properties. To tackle this problem, we propose Reversible Residual Normalization (RRN), a novel framework that performs spatially-aware invertible transformations to address distribution shift in both spatial and temporal dimensions. Our approach integrates graph convolutional operations within invertible residual blocks, enabling adaptive normalization that respects the underlying graph structure while maintaining reversibility. By combining Center Normalization with spectral-constrained graph neural networks, our method captures and normalizes complex Spatio-Temporal relationships in a data-driven manner. The bidirectional nature of our framework allows models to learn in a normalized latent space and recover original distributional properties through inverse transformation, offering a robust and model-agnostic solution for forecasting on dynamic spatio-temporal systems.

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

Compositionality Emerges in a Narrow Depth-Connectivity Regime: Architecture Constraints and Solution Manifolds

arXiv:2606.19941v1 Announce Type: new Abstract: Compositionality is believed to be the foundation for generalization, enabling models to reuse meaningful primitives in novel combinations. Yet, models trained with standard gradient-based optimization rarely, and often only weakly, exhibit compositional internal structure, and it remains unclear how or why such compositionality forms. In this work, we show that compositionality emerges in a narrow connectivity-depth sweet spot. Along the connectivity axis, compositionality only appears in some specifically sparse networks, heavily depends on which connections remain rather than on weights' sparsity alone. Along the depth axis, compositionality emerges within a narrow, target-dependent regime, peaking at specific depths, while both shallower and deeper networks fail. When either the depth or connectivity condition is violated, gradient descent silently converges to fractured solutions rather than compositional ones. To discover and exploit this emergence, we introduce (i) similarity-based pruning (SP) to recover compositional connectivity and (ii) a heuristic depth predictor to estimate where compositionality is most likely to appear. Finally, we support these empirical findings with a theoretical framework based on compositional sparsity, volume-ratio arguments, and feature-interference bounds, explaining why compositional solutions are reachable only in a narrow depth-connectivity regime.

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

The Quality-Utility Paradox: Why High-Reward Data Impairs Small Model Mathematical Reasoning

arXiv:2606.16152v1 Announce Type: new Abstract: Knowledge distillation from powerful reasoning models is widely used to improve Small Language Models (SLMs) on mathematical reasoning, often assuming that traces with higher reward model scores provide more useful supervision. We identify a counterintuitive Quality-Utility Paradox in mathematical reasoning distillation. Data refined or synthesized by a stronger Oracle obtains higher perceived quality according to reward models, yet consistently underperforms traces generated by the SLM itself and selected through rejection sampling across Qwen2.5, LLaMA-3, and DeepSeek families. Our analysis shows that Oracle refinement couples logical repair with distributional drift away from the SLM's native reasoning distribution. This drift increases the learner's adaptation cost and can outweigh the benefit of improved reasoning logic. To test this mechanism, we introduce Style-Aligned Refinement, which preserves the native trajectory of the SLM while retaining logical repair from the Oracle. This intervention lowers adaptation cost and restores downstream utility. These findings suggest that effective mathematical reasoning distillation should jointly optimize perceived solution quality and learner-data compatibility, rather than relying solely on reward-model scores. The datasets and code are available at https://github.com/Dracoqhl/Quality-Utility-Paradox.