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01.
arXiv (CS.CV) 2026-06-15

A New Multi-Domain Benchmark for Micro-Action Recognition and Detection

Micro-actions are short-duration, low-amplitude subtle body movements at the whole-body level that can reveal latent intentions, involuntary reactions, and fine-grained affective changes. Our previous MA-52 benchmark has provided an important foundation for micro-action recognition, but it remains limited in scale, scene diversity, task coverage, and evaluation protocols. To advance micro-action analysis toward more realistic and comprehensive settings, we introduce MMA-82, a large-scale multi-domain extension of MA-52. MMA-82 expands the label space from 52 to 82 fine-grained micro-action categories and covers four distinct domains, including laboratory interviews, street interviews, psychiatric patient interviews, and emotion-rich television videos, resulting in 77,856 annotated instances from 454 subjects. Built upon MMA-82, we establish two core tasks: Micro-Action Recognition and Multi-label Micro-Action Detection. For recognition, we further define in-domain and cross-domain protocols, including few-shot and zero-shot settings, to evaluate model robustness, transferability, and generalization. Extensive experiments show that current methods still struggle with realistic micro-action understanding, especially under domain shift, long-tailed category distributions, and complex temporal localization. Beyond benchmarking, we investigate the relationship between micro-actions and emotion, showing that micro-actions are strongly associated with emotional states and provide complementary cues to facial micro-expressions for improved emotion recognition. These results demonstrate that MMA-82 serves as a comprehensive and challenging benchmark for realistic micro-action analysis and a valuable resource for human-centered AI. MMA-82 is available at https://github.com/LpyNow/MMA-82.

02.
arXiv (CS.CV) 2026-06-15

Representation Forcing for Bottleneck-Free Unified Multimodal Models

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

03.
arXiv (CS.AI) 2026-06-18

TRAP: Benchmark for Task-completion and Resistance to Active Privacy-extraction

arXiv:2606.18996v1 Announce Type: cross Abstract: Agents are increasingly deployed in document-intensive workflows where sensitive private information is not an edge case but a routine input, e.g., an agent booking a flight needs passport numbers. In such settings, the agent must use private information to complete tasks accurately while never exposing it in its responses, because it cannot verify who is actually at the keyboard. These two obligations are in fundamental tension. A model capable enough to use private information for task completion can, by the same capability, be induced to reveal it. To evaluate the trade-off of task accuracy and privacy leakage, we introduce Task-completion and Resistance to Active Privacy-extraction (TRAP). Each scenario includes a document containing private information, a task query that requires the agent to invoke the correct tool using private fields, and an attack query that attempts to elicit the same information in natural language. Evaluating 22 models spanning frontier proprietary and open-source models at multiple scales, we find that all model families exhibit non-trivial leakage, and that instruction-following ability correlates with leakage rate. Existing prompt-based defenses reduce leakage but at significant cost to task accuracy. Prompt optimization fails to escape this trade-off. We demonstrate that this failure is not incidental. For any softmax-based model, no soft-constraint defense, e.g., prompt-based defenses, can jointly achieve high task success with zero leakage probability. Motivated by this impossibility result, we propose structural private field isolation, which replaces private fields with hash keys before they reach the model. This approach largely prevents leakage while keeping task accuracy.

04.
arXiv (CS.LG) 2026-06-12

Crossing the Validation Crisis: Cross-Validation Reduces Benchmarking Variance Surprisingly Well

arXiv:2606.12552v1 Announce Type: new Abstract: Modern machine learning progresses through empirical work, benchmarking new methods to evaluate relative performance. However, the statistical variability inherent to evaluation - exacerbated by the stochastic nature of many algorithms - often makes performance estimation unreliable due to the limited test samples available, leading to a validation crisis in which genuine advances are difficult to discern. In this work, we show that cross-validation improves markedly confidence when evaluating and comparing learning algorithm performances. We introduce the concept of sample gain, which quantifies the virtual data augmentation achieved by using multiple cross-validation splits to reduce benchmarking variance. Experiments on both synthetic and real-world datasets (histopathologic scans and NLP fine-tuning) demonstrate that multiple splits can substantially improve the reliability and stability of performance estimates, with diminishing returns often setting in later than expected. We also introduce a procedure to dynamically early-stop cross-validation by estimating from the first few folds if subsequent folds will bring large sample gains. Our findings highlight the value of pushing cross-validation on available samples to achieve robust and reliable benchmarking.

05.
arXiv (CS.CL) 2026-06-11

On the Optimal Reasoning Length for RL-Trained Language Models

Reinforcement learning substantially improves reasoning in large language models, but it also tends to lengthen chain-of-thought outputs and increase computational cost. Although length-control methods have been proposed, the length-accuracy relationship they induce remains unclear. We train policies with several length-control methods on multiple base models in a controlled setup and find that, across both mathematical reasoning and code generation, accuracy is non-monotonic in output length, peaking at an intermediate value. Mode accuracy, however, continues to improve with length even in settings where sample accuracy plateaus or declines, indicating that the non-monotonic length-accuracy relationship is driven by dispersion around an increasingly correct center.

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

A Scalable PyTorch Abstraction for Multi-GPU Gaussian Splatting

Gaussian splatting methods have become increasingly popular for neural reconstruction of the real world. However, they are often limited in scale and resolution due to compute and memory constraints. We present a multi-GPU Gaussian splatting approach that scales reconstruction to higher resolutions and larger scenes while abstracting away the code complexity typically associated with distributing a model. To accomplish this, we propose a PyTorch backend that distributes the Gaussian parameters and splatting operators across GPUs via CUDA unified memory and NVLink. Because distribution occurs at the operator level, the model code requires no explicit cross-device communication. More broadly, the backend exposes multiple GPUs as an aggregate PyTorch device and supports other PyTorch operators. We demonstrate city-scale reconstructions with street-level detail consisting of over 1 billion Gaussian splats, more than 25 times as many as the current state of the art.

07.
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.

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

Enhancing Physics-Informed Neural Networks Through Feature Engineering

arXiv:2502.07209v4 Announce Type: replace Abstract: Physics-Informed Neural Networks (PINNs) seek to solve partial differential equations (PDEs) with deep learning. Mainstream approaches that deploy fully-connected multi-layer deep learning architectures require prolonged training to achieve even moderate accuracy, while recent work on feature engineering allows higher accuracy and faster convergence. This paper introduces SAFE-NET, a Single-layered Adaptive Feature Engineering NETwork that achieves orders-of-magnitude lower errors with far fewer parameters than baseline feature engineering methods. SAFE-NET returns to basic ideas in machine learning, using Fourier features, a simplified single hidden layer network architecture, and an effective optimizer that improves the conditioning of the PINN optimization problem. Numerical results show that SAFE-NET converges faster and typically outperforms deeper networks and more complex architectures. It consistently uses fewer parameters – on average, 65% fewer than the competing feature engineering methods – while achieving comparable accuracy in less than 30% of the training epochs. Moreover, each SAFE-NET epoch is 95% faster than those of competing feature engineering approaches. These findings challenge the prevailing belief that modern PINNs effectively learn features in these scientific applications and highlight the efficiency gains possible through feature engineering.

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

LegalHalluLens: Typed Hallucination Auditing and Calibrated Multi-Agent Debate for Trustworthy Legal AI

AI systems deployed in legal workflows hallucinate at rates that aggregate metrics report at ~52%, but this average conceals where errors concentrate and in which direction they run, leaving compliance officers without an actionable signal for trustworthy deployment. We present LegalHalluLens, an auditing framework with three components: typed hallucination profiles across four legally-motivated claim categories (numeric, temporal, obligation/entitlement, factual) over CUAD (Hendrycks et al., 2021); a Risk Direction Index (RDI) that reduces omission-versus-invention bias to a single deployment-comparable scalar; and a typed debate pipeline calibrated to both magnitudes and directions. Across 510 contracts and 249,252 clause-level instances we measure a within-model gap of approximately 38-40 pp between obligation/numeric and temporal claims that aggregate reporting hides, and show that two systems with matched 52% rates can carry opposite RDIs. The debate pipeline reduces fabricated detections by 45% with per-category gains tracking the diagnosis, matching commercial APIs with a substantially smaller backbone (4B active parameters). Typed profiles and RDI surface failure modes that aggregate metrics hide; we further show these diagnostics serve as calibration inputs for multi-agent debate pipelines, where Skeptic challenges and asymmetric gates targeted at measured failure modes outperform generically-tuned debate. The framework supports direction-aware procurement, accountability, and agent design for legal AI deployed in the wild.

10.
arXiv (math.PR) 2026-06-18

Stability of Khintchine-type inequalities via log-monotonicity

arXiv:2606.19313v1 Announce Type: new Abstract: We investigate Khintchine-type inequalities for the weighted sums $S=\sum_ka_kX_k$ of independent copies of a symmetric random variable $X$. We show how log-monotonicity of the sequence $r_k(X)=k! \mathbb{E}[X^{2k}]/(2k)!$ implies sharp comparisons between the $L_p$ and $L_2$ norms of $S$ for every even integer $p\geq 2$, extending classic Khintchine-type inequalities and yielding new results in the log-convex setting. We also investigate the stability of our inequalities. Our first stability inequality sharpens the classic inequality by a deviation of the coefficient vector from the coordinate extremizers, while the second quantifies deviation from the Gaussian limit. Our results recover recent stability inequalities for random signs and apply to a broad class of distributions, including type-$\mathscr{L}$ random variables, ultra sub-Gaussian random variables and Gaussian mixtures.

11.
arXiv (CS.CL) 2026-06-16

PreLort: Prefix-Nested LoRA for Federated Fine-Tuning under Rank Heterogeneity

Federated fine-tuning of large language models using parameter-efficient methods such as LoRA enables privacy-preserving adaptation of foundation models. Heterogeneous hardware resources introduce challenges, as clients with different adapter ranks cannot be directly aggregated. While existing methods enable aggregation under heterogeneous ranks, they fail to control how information is distributed across rank dimensions, leading to suboptimal use of shared low-rank representations. Instead, we propose PreLort: a nested low-rank formulation for federated LoRA that organizes adapter dimensions into a prefix hierarchy. Our approach ensures that lower-rank dimensions encode task-relevant information, while higher-rank dimensions capture additional capacity. Building on this, we introduce (i) a segment-wise aggregation rule that averages only over clients contributing to each rank segment, avoiding dilution from zero-padded lower-rank clients, and (ii) a prefix-nested training strategy that optimizes each adapter under multiple rank truncations, encouraging useful signal to concentrate in low-rank prefix dimensions. Together, these components encourage a consistent low-rank prefix capturing the most task-relevant information, while higher-rank dimensions learn additional capacity. This allows low-rank clients to benefit from richer information contributed by higher-rank clients, as prefix dimensions are consistently learned and aggregated. Experiments demonstrate that our method consistently outperforms prior heterogeneous federated LoRA methods in accuracy and ROUGE-L, while achieving lower or comparable perplexity across multiple base models.

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

Variable-Width Transformers

Scaling model size, specifically depth and width, has driven significant progress in transformer-based language models. However, most architectures maintain a constant width across all layers, allocating a fixed parameter and computation budget evenly despite different layers potentially playing distinct computational roles. In this work, we empirically investigate nonuniform capacity allocation across network depth by proposing a $\times$-shaped >

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

Graph Instance Landscapes: When Structural Similarity Does (Not) Reflect Shortest-Path Performance

arXiv:2606.18267v1 Announce Type: cross Abstract: Benchmarking shortest-path algorithms is commonly based on aggregate performance over heterogeneous graph sets, which limits insight into how different search paradigms react to instance structure. We adopt an instance-landscape view of graph benchmarking by embedding graphs into a low-cost structural feature space and clustering them into regions of similar structure. Three benchmark suites are studied: weighted Erdős–Rényi graphs, random geometric (wireless) graphs, and real-world road networks. We evaluate four representative shortest-path solvers spanning uninformed exact search (Dijkstra), bidirectional exact search (bidirectional Dijkstra), heuristic-guided exact search (A$^{*}$), and deque-based strategies (DEQ). Clustering robustness is analyzed under multiple feature-selection schemes, and runtime distributions are compared across landscape regions using non-parametric tests. While generator parameters induce stable structural regions, we find that feature-space similarity does not necessarily imply performance similarity: significant runtime shifts are frequently observed even within the same landscape region. A merged-suite analysis further shows that different benchmark families occupy largely disjoint regions. These results highlight both the potential and the limits of structural landscapes for the structure-aware benchmarking of shortest-path algorithms.

14.
PLOS Computational Biology 2026-06-22

A lactylation- and autophagy-associated prognostic signature reveals LSEC-derived CLEC3B as a novel mediator of hepatocellular carcinoma suppression

作者:

by Youai Song, Yinkuan Ning, Meihui Li, Jianwei Lan, Liangchen Lei, Yufei Han, Zhuo Meng, Binjie Li, Pengpeng Liu, Quanyan Liu The crosstalk between lactylation and autophagy within the hepatocellular carcinoma (HCC) microenvironment is a burgeoning field with profound implications. By integrating multi-omics data from public cohorts, we delineated two molecular subtypes of HCC with divergent clinical outcomes and established a lactylation-autophagy-related prognostic signature. This signature highlighted CLEC3B as a pivotal gene. Subsequent single-cell RNA sequencing and experimental validation unequivocally pinpointed liver sinusoidal endothelial cells (LSECs) as the principal cellular source of CLEC3B, which was significantly downregulated in HCC tissues. Functionally, conditioned media derived from CLEC3B-overexpressing LSECs potently inhibited HCC cell proliferation. Mechanistic investigations revealed that this tumor-suppressive effect was orchestrated through the concurrent suppression of autophagy and diminution of lactylation levels. Our findings position LSEC-secreted CLEC3B as a novel metabolic mediator in HCC, bridging two key pathways in tumor suppression, and endorse its clinical value both as a prognostic indicator and a promising therapeutic target.

15.
arXiv (CS.CV) 2026-06-17

EgoCS-400K: An Egocentric Gameplay Dataset for World Models

The shift from video generation to interactive world modeling places new demands on data: beyond captioned videos, world models require temporally aligned video-action-language trajectories grounded in the actions, camera motion, states, and events that drive future scene changes. However, such data is difficult to obtain at scale. Web video datasets offer broad visual coverage but lack executable actions and reliable states; robotic datasets provide action and state supervision but are costly and limited in scene diversity; and existing simulators often lack large-scale human-driven interaction trajectories. In this paper, we introduce EgoCS-400K, a large-scale replay-grounded egocentric Counter-Strike dataset for world models, built from public professional CS and CS2 match demos that preserve human gameplay trajectories and enable parsing, replaying, rendering, and temporal alignment. We extract player states, view directions, movements, keyboard/button inputs, view-angle changes, weapon usage, game events, and round-level context, and render clean first-person videos from the same trajectories. EgoCS-400K contains over 400,000 first-person videos and 10,000 hours of gameplay from more than 1,000 matches and 40,000 rounds, covering 13 maps and 10 player viewpoints per round. It supports a range of interactive visual modeling tasks, including action-conditioned future prediction, state- and event-aware scene rollout, replay-grounded captioning, and agent egocentric action understanding. By connecting visual observations with human actions, camera motion, game states, and events at scale, EgoCS-400K serves as a practical bridge between passive web videos, controllable game simulation, and costly real-world embodied data.

16.
bioRxiv (Bioinfo) 2026-06-19

Simulation-based Bayesian deep learning enables uncertainty-aware tumor fraction estimation in cell-free DNA

Background: Estimating tumor fraction from whole-genome cell-free DNA sequencing is critical for liquid biopsy, but is hampered by weak signals and baseline noise at low tumor fractions. Existing computational methods often require matched controls or large labeled datasets for training and lack uncertainty quantification. To address these gaps, we developed purNPE, a Bayesian deep-learning framework trained without labeled cancer cell-free DNA samples. Specifically, purNPE leverages a two-part generative model: one component simulates diverse tumor copy-number profiles based on evolutionary genealogies, while a second, data-driven component learns and replicates realistic sequencing background patterns from cancer-free cell-free DNA. By training a Neural Posterior Estimator on synthetic tumor profiles augmented with learned noise, purNPE performs amortized inference in milliseconds without needing a reference sample set at inference. Results: In a real-world pan-cancer cohort, purNPE achieved comparable performance with existing methods against orthogonal mutant-allele-fraction validation (MAE = 0.066). In silico and semi-synthetic experiments suggested analytical sensitivity around 1% tumor fraction under the evaluated conditions and showed strong classification accuracy in low tumor fractions (AUC = 0.98 for TF [≤] 3% versus controls). Conclusions: This work provides a framework for using simulation-based inference to derive calibrated, uncertainty-aware TF estimates, offering a potential alternative to traditional data-dependent methods.

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

KCSAT-ML: Probing Reasoning Models with Nationwide-Cohort Human Difficulty

Math reasoning benchmarks have proliferated, yet most lack a per-item difficulty signal grounded in actual human performance. We introduce KCSAT-ML, a decade (2014-2025) of Korean College Scholastic Ability Test (KCSAT; Suneung) mathematics: 664 problems with a 339-item core set carrying official per-item error rates from nationwide cohorts of hundreds of thousands of examinees. We pair the benchmark with Difficulty-aligned Reasoning Gain (DRG): a score-orthogonal metric that asks whether a model's mistakes concentrate on the items humans found hard, or on items humans found easy. Together they expose, across a wide range of VLMs (and LLMs via OCR), three patterns: (i) low-budget accuracy collapses on the high-human-error tail at every model size; (ii) test-time scaling (TTS) raises token use roughly linearly with cohort error rate, while accuracy gains follow a non-monotonic curve; (iii) within a single family, TTS flips between anti-scaling on the hardest items and overthinking on easier ones – two faces of the same alignment failure. On DRG, models with near-identical accuracy can sit at near-opposite values: one model gets wrong what humans also find hard, while another solves the hardest items yet fails on items humans find easy – a contrast that aggregate accuracy hides. Our code and dataset builder will be open-sourced at https://github.com/naver-ai/KCSAT-ML.

18.
arXiv (quant-ph) 2026-06-15

Gaussian mode coupling of spectrally broadband photons from bulk spontaneous parametric down-conversion: A spatial-spectral mode analysis of fiber coupling

arXiv:2602.23238v2 Announce Type: replace Abstract: Photon sources based on spontaneous parametric down-conversion (SPDC) are central to experimental quantum optics and quantum technologies. Their performance is commonly quantified by three metrics: pair-collection probability, heralding efficiency, and spectral purity. In bulk-crystal SPDC, these metrics are known to be mutually constrained, yet the physical origin of the resulting trade-offs is often obscured. We show that these trade-offs originate from the frequency-dependent population of discrete spatial modes in the SPDC emission. By performing a Laguerre-Gauss mode decomposition at each frequency component, we show how spectral-spatial non-separability impacts collection probability, heralding efficiency, and purity. We apply this framework to two widely used quasi-phase-matching configurations: collinear degenerate type-0 and type-II SPDC in periodically poled bulk crystals, and quantify how different phase-matching functions shape the spectral-spatial mode structure. In particular, for type-II SPDC we compare standard periodically poled and aperiodically poled Gaussian phase matching. We experimentally validate some of our theoretical results using spatial- and spectral-projection measurements. This spectral-spatial mode analysis provides a quantitative and predictive framework for understanding and engineering bulk-crystal photon sources, enabling systematic multi-parameter optimization beyond qualitative design guidelines.

19.
arXiv (CS.CV) 2026-06-15

What Drives Test-Time Adaptation for CLIP? A Controlled Empirical Study from an Update Perspective

Vision-Language Models (VLMs) such as CLIP have become a standard backbone for open-vocabulary recognition, yet their zero-shot predictions remain vulnerable to distribution shifts encountered at deployment. Test-Time Adaptation (TTA) has recently been extended to CLIP as a lightweight solution, leading to a rapidly growing body of TTA4CLIP methods. However, empirical progress in this area has largely outpaced our understanding of what truly drives adaptation, where their gains originate, and under which shifts they remain reliable. In this paper, we take a step back from the pursuit of state-of-the-art accuracy and conduct a systematic controlled study of TTA4CLIP. We first organize existing methods into three unified paradigms according to what is updated at test time. We then introduce TTABC, an open-source TTA Benchmark for CLIP, which standardizes evaluation protocols and integrates more than 20 representative methods. Our controlled empirical analysis focuses on three key areas. First, we determine the driving factors in parameter-based methods, revealing that adaptation gains are primarily driven by test-time evidence and reliable proxies rather than heavy optimization. Second, we explore evidence utilization beyond heavy parameter tuning, showing that competitive and efficient performance can be achieved through cross- or current-sample evidence and lightweight prototype updates. Finally, we demonstrate that there is no silver bullet for TTA: no single adaptation paradigm is universally optimal, and the preferred paradigm depends on the nature of shift. We hope our benchmark and study provide a clearer understanding of the current TTA4CLIP landscape and establish a foundation for further research.

20.
arXiv (CS.CL) 2026-06-16

HyDRA: Hybrid Dynamic Routing Architecture for Heterogeneous LLM Pools

Production LLM deployments increasingly maintain heterogeneous model pools spanning order-of-magnitude cost differences. Existing routers make binary strong-vs-weak decisions and couple learned parameters to specific model identities, requiring retraining whenever the catalog changes. We present HyDRA (Hybrid Dynamic Routing Architecture), a framework that predicts fine-grained, multi-dimensional capability requirements per query and matches them against configuration-defined model profiles via shortfall matching. A ModernBERT encoder with K=4 independent sigmoid heads scores each query along reasoning, code generation, debugging, and tool use; a shortfall-matching algorithm then selects the cheapest model whose capabilities meet the predicted requirements. The deployed predictor runs at 86 ms median CPU inference latency in production, and is fully decoupled from the model catalog – adding or removing models requires only a configuration change, with zero retraining. On SWE-Bench Verified (5-model pool: GPT-5.4-mini, Claude Haiku 4.5, GPT-5.3 Codex, Claude Sonnet 4.6, GPT-5.4), HyDRA's tunable shortfall threshold spans three regimes: peak-quality exceeds the always-strong Claude Sonnet 4.6 baseline (75.4% vs. 74.2% resolution) at 12.9% cost savings; iso-quality matches Sonnet at 54.1% cost savings, a 6x improvement over our prior in-house binary router at 9.1%; aggressive pushes savings to 72.5% for a 3.2-point quality trade. Results generalize across LiveCodeBench, BigCodeBench, and tau-bench. HyDRA is deployed to all users in GitHub Copilot's VS Code Chat auto-mode and – to our knowledge for the first time in the LLM routing literature – demonstrates language-invariant routing across CJK, European, and other script families.

21.
bioRxiv (Bioinfo) 2026-06-11

Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery

Commercially available make-on-demand libraries now exceed 100 billion compounds, requiring over 50 years to screen on 2,000 CPU cores using conventional docking. We present two complementary approaches to address this challenge. CombiDOCK, a combinatorial docking framework, enables exhaustive screening at the 100-billion scale within 40 days. MINT-Dock, a generative framework, accelerates navigation of this space by integrating CombiDOCK with Monte Carlo Tree Search. Benchmarked on 46 diverse targets, CombiDOCK matched full-molecule docking accuracy, and MINT-Dock achieved a 4,800-fold enrichment over random selection. Compared with prior billion-scale brute-force campaigns against {sigma}2, VMAT2, and VAChT, prospective CombiDOCK screens of the 100-billion-molecule library yielded higher hit rates and more potent ligands, while MINT-Dock achieved comparable outcomes across single- and multi-target objectives with >20-fold computational cost reductions. Docking-predicted poses of the best VAChT-binding compounds were confirmed by cryo-EM structures. These methods provide exhaustive and generative paths for navigating the trillion-molecule frontier of drug discovery.

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

Influcoder: Distilling Decoders' Gradient Influence Rankings into an Encoder for Data Attribution

With the growth of LLMs' (Large Language Models) capabilities, there has been an increasing push to curate high quality datasets by filtering samples in the training data. In general, Data Attribution (DA) methods aim to estimate how individual samples in a training dataset can precondition a model to generate certain outputs. As an example, one might be interested in which samples in the data could be the source of toxic behavior after training the LLM. Many methods quantify this conditioning through the paradigm of influence functions. While methods of this family are effective in its function, they lack the necessary processing speed and storage compactness to be practically implemented on large datasets. We propose a method, Influcoder, as a quick and cost-effective approach to influence-based Data Attribution at scale.

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

Pointwise is Pointless? A Multimodal Ablation Study for Precipitation Nowcasting with Graph Neural Networks

arXiv:2606.18436v1 Announce Type: cross Abstract: Sparse point observations are increasingly available for precipitation nowcasting, but it is unclear how much they improve dense radar-field forecasts. We partially address this question with a multimodal graph neural network nowcasting system over the Nordic radar domain. The model predicts rain rate every five minutes up to two hours ahead and is trained with different combinations of radar history, MEPS numerical weather prediction, Netatmo surface observations, MSG satellite channels, stochastic noise, and CRPS-based ensemble losses. The study is designed as an ablation of operationally relevant information sources and training objectives. We compare radar-only, NWP-informed, station-informed, satellite-informed, noise-augmented, and CRPS-based configurations using complementary diagnostics on the radar grid, at station locations, for rain onset, and through oracle, displacement, and amplitude scores. The results show that each source improves a different part of the forecast problem. MEPS stabilises radar-only extrapolation, Netatmo observations improve local station and onset diagnostics, and satellite predictors reduce some station-level biases but may activate rain too early when used deterministically. CRPS-based configurations provide the most consistent radar-grid gains, while the combined satellite and CRPS setup gives the best overall oracle/DAS score. These results do not support the conclusion that point observations are uninformative for nowcasting, but they show that local observational skill and spatially coherent radar-field skill are distinct targets. The practical implication is that sparse observations can provide useful local constraints, but their benefit for radar-like fields depends on the training loss, uncertainty representation, and how observation support is encoded in the model.

24.
arXiv (CS.AI) 2026-06-18

Large-Scale OD Matrix Estimation with A Deep Learning Method

arXiv:2310.05753v2 Announce Type: replace Abstract: The estimation of origin-destination (OD) matrices is a crucial aspect of Intelligent Transport Systems (ITS). It involves adjusting an initial OD matrix by regressing the current observations like traffic counts of road sections (e.g., using least squares). However, the OD estimation problem lacks sufficient constraints and is mathematically underdetermined. To alleviate this problem, some researchers incorporate a prior OD matrix as a target in the regression to provide more structural constraints. However, this approach is highly dependent on the existing prior matrix, which may be outdated. Others add structural constraints through sensor data, such as vehicle trajectory and speed, which can reflect more current structural constraints in real-time. Our proposed method integrates deep learning and numerical optimization algorithms to infer matrix structure and guide numerical optimization. This approach combines the advantages of both deep learning and numerical optimization algorithms. The neural network(NN) learns to infer structural constraints from probe traffic flows, eliminating dependence on prior information and providing real-time performance. Additionally, due to the generalization capability of NN, this method is economical in engineering. We conducted tests to demonstrate the good generalization performance of our method on a large-scale synthetic dataset. Subsequently, we verified the stability of our method on real traffic data. Our experiments provided confirmation of the benefits of combining NN and numerical optimization.

25.
arXiv (math.PR) 2026-06-17

Large deviation principle for friendship-biases in Galton–Watson trees

arXiv:2606.17381v1 Announce Type: new Abstract: In this paper we consider the friendship-bias of the vertices in an infinite rooted Galton–Watson tree. The friendship-bias of a vertex is the difference between the average degree of the neighbours of the vertex and the degree of the vertex itself. A vertex is said to be of type $\chi \in S$, with $S = \{-,0,+\}$, when its friendship-bias is, respectively, strictly negative, zero or strictly positive. We consider the fractions $f_l^\chi$ of vertices of type $\chi \in S$ along a random downward path up to branching depth $l \in \mathbb{N}$ and derive a large deviation principle (LDP) for the triple $(f_l^\chi)_{\chi \in S}$ as $l\to\infty$. The branching depth of a vertex counts the number of branchings that occur along the path that connects the vertex to the root of the tree. The rate in the LDP is $l$, while the rate function in the LDP is identified in terms of a variational formula minimising a relative entropy under a linear constraint. We focus on the case of binary branching, for which the rate function is already quite involved. We identify the qualitative properties of the rate function and show how it can be computed numerically. We briefly indicate how to proceed for more general branching and for vertex types along a tree consisting of a finite number of random downward paths. Our paper is the first to consider large deviations of vertex types.