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01.
arXiv (CS.LG) 2026-06-17

Towards Fast GNN Surrogates for CO2 Migration in Complex Geological Formations

arXiv:2606.17180v1 Announce Type: new Abstract: This chapter discusses how a data-driven machine learning approach can reproduce key aspects of the physical behavior of multiphase flows in complex geological formations. We propose an end-to-end graph neural surrogate tailored to CO$_2$ plume migration forecasting in geological storage. The method is evaluated on the SPE11A benchmark, a well-known industry test case designed to assess CO$_2$ storage scenarios and characterized by sharp gas-water interfaces, strong advective transport, and rapid convective mixing with fingering development. The benchmark is reformulated as a graph in which nodes represent computational cells and edges encode transmissibility-based interactions enriched with geometric attributes. Directional transport arising from grid geometry, permeability contrasts, and geological heterogeneity is captured through an anisotropic message-passing mechanism, where interaction weights are computed via geometry-conditioned edge embeddings, biasing message aggregation toward physically relevant transport directions. Temporal evolution is modeled in latent space using an autoregressive residual formulation trained with multi-step supervision. The proposed model produces competitive forecasts of gas saturation and liquid-phase density, which are key indicators for CO$_2$ storage monitoring, with cumulative errors that remain moderate over extended forecasting horizons.

02.
arXiv (CS.LG) 2026-06-11

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

arXiv:2606.11574v1 Announce Type: new Abstract: In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

03.
arXiv (CS.LG) 2026-06-24

A Theory of Saddle Escape in Deep Nonlinear Networks

arXiv:2605.01288v3 Announce Type: replace Abstract: In deep networks with small initialization, training exhibits long plateaus separated by sharp feature-acquisition transitions. Whereas shallow nonlinear networks and deep linear networks are well studied, extending these analyses to deep nonlinear networks remains challenging. We derive an exact identity for the imbalance of Frobenius norms of layer weight matrices that holds for any smooth activation and any differentiable loss and use this to classify activation functions into four universality classes. On the permutation-symmetric submanifold, the identity combines with an approximate balance law to reduce the full matrix flow to a scalar ODE, giving a critical-depth escape time law $\tau_\star = \Theta(\varepsilon^{-(r-2)})$ governed by the number $r$ of layers at the bottleneck scale rather than the total depth $L$. We find that this same $r-2$ exponent is recovered under He-normal initialization with $r$ bottleneck layers rescaled by $\varepsilon$, where the symmetry manifold is preserved by the flow but not attracting. We find close agreement between our theory and numerical simulations.

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

Benchmarking Quantum Extreme Learning based on Gaussian Boson Sampling

arXiv:2606.15230v1 Announce Type: new Abstract: Reservoir models offer a hardware-efficient learning paradigm for noisy intermediate-scale quantum devices by exploiting untrained quantum dynamics as a fixed feature map and restricting optimization to a simple classical readout layer. We propose a quantum extreme learning machine implemented using gaussian boson sampling and an encoding strategy that achieves high classification accuracy while reducing optical resource requirements. Classical inputs are jointly encoded in the squeezing parameters and in the interferometer unitary, enabling sampling-based, highly nonlinear feature maps while leveraging large-scale GBS output statistics, which are conjectured to be classically intractable. We systematically compare multiple families of quantum features accessible in the same setup and find that photon-number sampling probabilities provide the best performance, consistent with their higher effective feature dimensionality. Finally, we benchmark against classical nonlinear baselines and analyse robustness under noisy scenarios, showing competitive performance with fewer trainable parameters and indicating practical promise for near-term photonic implementations.

05.
arXiv (math.PR) 2026-06-25

An RDT based approach to large deviations of Wishart and Wigner matrices spectral edges

arXiv:2606.25501v1 Announce Type: new Abstract: We present a novel methodology for studying large deviations principles (LDPs) of random matrices. By utilizing a partially lifted variant of random duality theory (RDT), we develop a generic LDP framework that completely circumvents traditional random matrix theory (RMT) methods. To demonstrate the framework's simplicity and accuracy, we apply it to the Wishart and Wigner GOE classical statistical ensembles. In both cases, we obtain elegant LDP characterizations of the upper and lower spectral edges that fully match the results achieved through traditional Coulomb gas methodologies in [85,95].

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

On the Stability of Growth in Structural Plasticity

arXiv:2605.15435v2 Announce Type: replace Abstract: Standard deep-learning pipelines usually choose the network architecture before training and keep it fixed throughout optimization. In contrast, a model can also be adapted by editing its structure during training, for example by pruning existing hidden-neuron units or growing new ones. Although growth is appealing for adaptive and continual systems, we show that it is not simply the inverse of pruning. Pruning selects among units that have participated in training from the start, whereas growth inserts new units into an already specialized optimization trajectory. We isolate this insertion problem and show that newborn units are often forward-active but backward-starved: they participate in the forward computation, yet receive much weaker gradient signal than incumbent units. This disadvantage is minor in small MLP benchmarks, but becomes clear in harder image-classification settings with a convolutional trunk. In these settings, \textsc{Grow} can achieve high final accuracy during the structural-editing procedure, while \textsc{Prune} is stronger when performance is averaged over the training trajectory or when the final sparse network is retrained from scratch. Interventions targeting optimizer state, insertion, selection, and trainability show that improving the integration of newborn units can improve adaptive performance, but does not automatically produce better final subnetworks. In continual-learning benchmarks stressing plasticity loss, \textsc{Grow} becomes competitive mainly when new units have enough time to integrate. Together, these results suggest that \textsc{Grow} should be evaluated not only as an architecture-search operator, but as a time-sensitive optimization process whose success depends on insertion stability.

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

PO-PDDL: Learning Symbolic POMDPs from Visual Demonstrations for Robot Planning Under Uncertainty

arXiv:2606.15654v1 Announce Type: cross Abstract: Real-world robot task planning must operate under both stochastic action execution and partial observability, yet constructing Partially Observable Markov Decision Process (POMDP) models for real robotics domains remains difficult and labor-intensive. We introduce PO-PDDL, a symbolic formulation of POMDPs that preserves the relational structure and LLM-friendly syntax of the Planning Domain Definition Language (PDDL), while explicitly modeling partial observability, stochasticity, and beliefs. Building on this formulation, we propose a demonstration-driven pipeline for learning PO-PDDL models. The proposed method reconstructs latent symbolic state trajectories from real-robot execution videos, identifies partial observability via inconsistencies between inferred states and visual observations, and learns stochastic transition and observation models accordingly. The resulting PO-PDDL domains are reusable across tasks and enable online belief-space planning under both perception and execution uncertainty. Experiments on real-world long-horizon manipulation tasks show that our method consistently outperforms existing PDDL and POMDP model-learning approaches, achieving robust task planning under uncertainty with significantly lower planning cost.

08.
arXiv (quant-ph) 2026-06-19

Mitigating Trotter Errors via Post-Processed Symmetry Restoration

arXiv:2606.20242v1 Announce Type: new Abstract: Quantum simulation is a powerful tool for exploring complex quantum many-body systems such as condensed matter physics and gauge theories. Trotterization, which approximates the ideal time evolution operator by decomposing it into a sequence of local gate operations, is one of the most widely used quantum simulation algorithms. However, such Trotterized implementations generally fail to preserve the symmetries of the target Hamiltonian during compilation. As a result, they can drive quantum states out of symmetrically allowed subspaces, leading to unphysical dynamics and symmetry-violating algorithmic errors. In this work, we propose a symmetry-based Trotter error mitigation protocol using classical post-processing. By applying symmetry transformations to the initial state or interleaving them between discrete Trotter layers, and then averaging an ensemble of the resulting measurement outcomes via classical post-processing, our method systematically projects out the symmetry-violating components of the Trotter error while leaving the ideal dynamics unchanged. Importantly, this framework naturally accommodates non-local spatial symmetries and anti-unitary operations such as time reversal, which are difficult or impossible to implement directly with hardware-native quantum gates. We benchmark our protocol on the one-dimensional XY model and the one-dimensional Schwinger model. In the XY model, enforcing reflection symmetry suppresses the leading-order Trotter error, whereas in the Schwinger model, interleaving gauge transformations between Trotter layers enables gauge-twirling effectively to reduce unphysical violations of local Gauss's law. These results demonstrate that symmetry-based post-processing provides a depth-preserving route to substantially improving the fidelity of Trotterized quantum simulations on near-term devices.

09.
arXiv (CS.AI) 2026-06-11

INFRAMIND: Infrastructure-Aware Multi-Agent Orchestration

arXiv:2606.11440v1 Announce Type: new Abstract: Existing multi-agent LLM orchestration methods, ranging from brute-force ensembles to learned routers, select models and topologies based on task and model features. However, these methods do not consider the runtime state of the serving infrastructure. On shared GPU clusters under concurrent load, this infrastructure blindness causes systematic resource underutilization: preferred models accumulate deep request queues while equally capable alternatives sit idle. In multi-agent pipelines, where each query triggers multiple sequential model calls, these delays then compound across every downstream step. Closing this gap is challenging because the relevant infrastructure signals (queue depths, KV-cache pressure, latencies) are dynamic and noisy, and they must drive three different decisions: planning, per-step routing, and scheduling. We introduce INFRAMIND, a framework that makes the entire multi-agent stack infrastructure-aware. An infra-aware planner conditions topology and role selection on real-time system load and remaining budget, biasing toward simpler graphs under congestion and richer ones at low load. An infra-aware executor then observes per-model queue depths, cache utilization, and response latencies at each agent step to decide which model to call and how deeply to reason; a budget-aware scheduler further reorders each model's queue so that urgent requests are served first. Cast as a hierarchical constrained MDP and solved end-to-end via reinforcement learning, the system learns to balance quality against latency automatically. Across five benchmarks, INFRAMIND delivers up to +7.6 pp accuracy over the prior baseline at low load with up to 7x lower latency, and sustains up to 99.9% SLO compliance under high load where every baseline drops below 50%.

10.
arXiv (CS.LG) 2026-06-25

Speculative Decoding at Temperature Zero: A Scoped Safety-Invariance Screen with a 48,072-Sample Expansion

arXiv:2606.25097v1 Announce Type: new Abstract: Speculative decoding accelerates inference by letting a draft model propose tokens for a target model to verify, raising a concrete safety question: at temperature zero, can draft-side behavior leak into safety-scored outputs? We answer with Typical-Acceptance Invariance Screen (TAIS), a behavioral-equivalence screen that pairs target-only and speculative outputs on the same safety battery and requires byte-identity evidence, TOST equivalence at +/-3pp, and per-task Cohen's h below a calibrated null cutoff of |h| < 0.1. Applied to a 16,783-sample confirmatory core plus 44,066 matched expansion samples (fp16/bf16 execution, canonical and DPO-adversarial drafts, GPTQ-4bit drafts, two seeds, and four safety benchmarks), the tested temperature-zero vLLM stacks show no detectable safety divergence under TAIS. The largest absolute Cohen's h on matched target-only versus speculative refusal is 0.024, roughly an order of magnitude below the conventional trivial-effect floor; 25 of 27 per-task TOST contrasts pass at the +/-3pp margin (the two non-pass contrasts are capability-domain Wald-CI edge cases at identical ceiling rates, not genuine non-equivalence); the DPO-adversarial draft produces byte-identical output to the canonical draft across 4,006 samples; and bf16 changes 36%-53% of output bytes without moving any per-task safety rate outside equivalence. A separate 4,006-sample 70B production-scale probe, which lacks a matched 70B target-only arm and is therefore not counted as a TAIS pass, produces AdvBench refusal 0.839 over 700 AdvBench completions with 95% Wilson CI [0.809, 0.864]. We make no claim about sampling temperatures, untested frameworks, untested model families, or tree-speculation variants such as EAGLE and Medusa.

11.
Nature (Science) 2026-06-12

‘Student Geng’ ignites research-integrity scandal in China after calling out senior academics<b> </b>

作者:

Video blogger’s viral accusations of data manipulation in Nature journals have sparked intense debate and speedy institutional investigations. Video blogger’s viral accusations of data manipulation in Nature journals have sparked intense debate and speedy institutional investigations.

12.
arXiv (CS.CV) 2026-06-15

Manga109-v2026: Revisiting Manga109 Annotations for Modern Manga Understanding

Manga is a culturally distinctive multimodal medium and one of the most influential forms of Japanese popular culture. As AI systems increasingly target manga understanding, OCR, and translation, Manga109 has become a foundational dataset for manga-related AI research. However, the current Manga109 dataset contains inaccurate transcriptions and coarse annotations, which do not align well with modern OCR and multimodal manga understanding tasks. In this work, we revisit the dialogue text annotations of Manga109 and identify five categories of annotation issues, including inaccurate transcriptions, missing text regions, overlapping dialogue and onomatopoeia, and under-segmented speech balloons. To address these issues, we combine OCR-based issue detection and manual revision to construct Manga109-v2026, revising approximately 29,000 dialogue annotations. Our revisions better align Manga109 with modern OCR and multimodal manga understanding systems while preserving expressive structures characteristic of manga.

13.
arXiv (CS.LG) 2026-06-24

SLEEPING-DISCO 9M: A large-scale pre-training dataset for generative music modeling

arXiv:2506.14293v4 Announce Type: replace-cross Abstract: We present Sleeping-DISCO 9M, a large-scale pre-training dataset for music and song. To the best of our knowledge, there are no open-source high-quality dataset representing popular and well-known songs for generative music modeling tasks such as text-music, music-captioning, singing-voice synthesis, melody reconstruction and cross-model retrieval. Past contributions focused on isolated and constrained factors whose core perspective was to create synthetic or re-recorded music corpus (e.g. GTSinger, M4Singer) and arbitrarily large-scale audio datasets (e.g. DISCO-10M and LAIONDISCO-12M) had been another focus for the community. Unfortunately, adoption of these datasets has been below substantial in the generative music community as these datasets fail to reflect real-world music and its flavour. Our dataset changes this narrative and provides a dataset that is constructed using actual popular music and world-renowned artists.

14.
arXiv (CS.LG) 2026-06-16

We Need Explanation Cards to Connect Explanation Algorithms to the Real World

arXiv:2606.16786v1 Announce Type: new Abstract: Algorithmic explanations are intended to help stakeholders understand opaque algorithmic decisions, but in practice, they often fall short. First, the meaning of algorithmic explanations is often not what one might intuitively expect, so expert knowledge is required to interpret them correctly. Second, recent work has shown that popular explanation algorithms are uninformative about the behavior of complex decision functions. Together, these issues create a gap between what explanations appear to convey and what they actually provide. In this work, we propose Explanation Cards for Explanation Algorithms, which augment standard explanations with complementary information about robustness and validity, as well as clear instructions for interpretation. The complementary information can render otherwise uninformative explanations practically useful, while also helping to detect cases where they are not. Importantly, the interpretation instructions in explanation cards shift responsibility from users to providers: Rather than expecting users to recognize what can and cannot be concluded from an explanation, providers must make this explicit upfront. Using counterfactual explanations and SHAP as examples, we demonstrate how providers can construct explanation cards and that these cards provide users with the guidance needed for sound interpretation. We further argue that explanation cards offer a practical means of operationalising the explainability provisions of the EU AI Act. Overall, explanation cards are a significant step toward making explanation algorithms fit for real-world use cases.

15.
arXiv (CS.AI) 2026-06-12

Mining Architectural Quality Under Agentic AI Adoption: A Causal Study of Java Repositories

arXiv:2606.13298v1 Announce Type: cross Abstract: AI coding tools are now used by a majority of developers, and agentic use of these tools has popularized the practice colloquially called "vibe coding". Yet causal evidence on their effect on software architecture is scarce. Prior causal work has measured code-level outcomes (complexity, static analysis warnings); whether such degradation propagates to architecture-level outcomes remains unknown. We mine 151 open-source Java repositories, 74 with detectable agentic AI adoption (identified via configuration files and Co-Authored-By commit trailers) and 77 propensity-matched controls, across a 13-month per-repository window yielding 1,811 monthly Arcan snapshots. We estimate the causal effect of adoption on architectural smell density (ASD) with a staggered difference-in-differences design and the Borusyak imputation estimator, applying a causal design recently used for code-level metrics to the architecture level. Total smell counts are essentially unchanged (+1.1%, p = 0.82) while lines of code grow +12.8% (p = 0.003); the resulting 6.7% ASD decline (p = 0.004) is therefore a denominator effect rather than an architectural improvement. Per-type estimates and robustness checks (wild cluster bootstrap, Lee bounds, stale-observation sensitivity) corroborate the pattern; pre-trends are flat (Wald p = 0.90), consistent with parallel trends. Density-normalized outcomes can mislead when treatment affects system size: raw counts and explicit decomposition are required for causal mining studies of AI tool adoption. The complete replication package, including the curated 151-repository monthly panel, is publicly available.

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

G$^3$VLA: Geometric inductive bias for Vision-Language-Action Models

arXiv:2606.24472v1 Announce Type: cross Abstract: Vision-language-action (VLA) models have made rapid progress in generalist robot manipulation by harnessing semantic knowledge from pretrained vision-language backbones, but their visual tokens remain grounded in 2D image coordinates rather than the calibrated geometry of the robot's cameras – a mismatch especially pronounced in multi-camera setups, where views are coupled by known intrinsics and extrinsics yet processed as independent images. We propose G$^3$VLA, a camera-aware geometric module that injects calibrated structure into the visual-token stream of a pretrained VLA without altering its action space or imitation objective, combining intrinsic-conditioned ray embeddings, projective positional encoding (PRoPE), and bidirectional cross-view fusion. Geometric supervision is provided either from ground-truth point maps when available, or from confidence-gated $\pi^3$X teacher predictions, requiring no depth sensors or manual annotations. Instantiated on $\pi_0$, G$^3$VLA yields consistent gains across the LIBERO suites, RoboCasa24, RoboTwin2.0, and real-robot settings, with the largest improvements on spatially and object-sensitive tasks. We further validate on $\pi_{0.5}$ and GR00T 1.5, with results suggesting that geometric transfer is most effective when geometry-aware tokens have direct access to the action generation pathway. Our project page is at https://sites.google.com/view/g3vla

17.
arXiv (CS.AI) 2026-06-16

Scaling Adaptive Depth with Norm-Agnostic Residual Networks

arXiv:2606.16112v1 Announce Type: cross Abstract: Residual architectures are ubiquitous in deep learning, but they suffer from a subtle structural limitation: the norm of the residual stream can grow rapidly with depth. As a result, updates from later layers become small relative to the accumulated residual state. This reduces their impact on the representation and limits the benefits of scaling models in depth. To address this, we introduce NAG, a norm-agnostic residual architecture that separates magnitude from directional information in the residual stream, preserving meaningful layer contributions throughout depth and preventing later updates from being systematically suppressed by residual-norm growth. Importantly, NAG introduces only a negligible number of additional parameters and relies on simple operations that are easily kernel-fusible, preserving training efficiency in practice. We show that this architecture outperforms baseline Transformers, with gains that increase substantially as depth grows, enabling effective training of much deeper models. The norm-agnostic formulation also leads to an interpretable Mixture-of-Depths (MoD) mechanism that adaptively skips both attention and MLP layers. Beyond serving as a post-training accuracy-compute tradeoff, this mechanism can be used as a pretraining-time scaling strategy: under iso-FLOP training, compute saved by reducing per-token forward-pass cost can be reinvested into training on more tokens while keeping the total parameter count and KV-cache budget fixed. In our experiments, moderate Mixture-of-Depths rates of approximately 20%-25% match full-depth baseline performance under equal training compute while substantially reducing the number of executed layer parameters and forward-pass FLOPs. These results identify sparsity in depth as a new scaling axis for fixed-compute training, enabling very deep yet FLOP-efficient models.

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

Trajectory Geometry of Transformer Representations Across Layers

arXiv:2606.09287v2 Announce Type: replace Abstract: Understanding how transformer representations evolve across layers, not merely what they encode, remains an open problem in mechanistic interpretability. We recast the transformer forward pass as a discrete population trajectory through a high-dimensional representation manifold, drawing on geometric tools from computational neuroscience. Rather than probing for pre-specified features, we characterize trajectory geometry using five metrics computed directly in the ambient space: trajectory length, curvature, a semantic convergence index, layerwise cosine similarity, and representational stability. Across three model families (GPT-2, TinyLlama, Qwen2.5) and five controlled prompt families, we report four findings. First, semantically related prompts converge significantly in middle-to-late layers (peak CI 0.41–0.58, p

19.
PLOS Medicine 2026-06-23

Prevalence and epidemiological patterns of <i>Neisseria gonorrhoeae</i> infection in sub-Saharan Africa, 1964–2025: Systematic review, meta-analyses, and meta-regressions

作者:

by Aisha Osman, Hina Akram, Bayan Alemrayat, Sumaya Al-Maraghi, Manale Harfouche, Laith J. Abu-Raddad Background Neisseria gonorrhoeae (NG) infection is a global health concern because of its morbidity and increasing antimicrobial resistance. Sub-Saharan Africa is believed to carry a disproportionately high burden of NG infection, but the epidemiology of NG infection in this region has not been comprehensively synthesized. This study systematically reviewed and analyzed NG prevalence in sub-Saharan Africa to characterize prevalence patterns and identify populations at risk. Methods and findings A systematic review was conducted and reported following PRISMA guidelines. Embase, PubMed, Scopus, and Web of Science were searched from inception to June 4, 2025. Eligible studies reported NG prevalence in sub-Saharan Africa. Random-effects meta-analyses generated pooled prevalence estimates, and random-effects meta-regression analyses identified associations and sources of heterogeneity.Nine hundred fifty publications contributed 1,604 prevalence measures spanning 1964–2025. In the general population, pooled urogenital prevalence was 3.2% (95% confidence interval (CI): 2.9–3.5), with substantial between-study heterogeneity and a wide prediction interval, indicating considerable variation in prevalence across settings. Prevalence was high in key populations: among female sex workers, 11.5% (95% CI: 9.9–13.2) for urogenital and 2.0% (95% CI: 0.4–4.5) for anorectal infection; and among men who have sex with men, 2.8% (95% CI: 2.4–3.3) for urogenital, 8.3% (95% CI: 5.8–11.0) for anorectal, and 5.7% (95% CI: 3.6–8.3) for oropharyngeal infection. Symptomatic men exhibited high urogenital prevalence (51.5%; 95% CI: 47.5–55.5), and symptomatic women showed 9.0% (95% CI: 7.7–10.4). Among women with adverse pregnancy or birth outcomes, urogenital prevalence was 8.6% (95% CI: 5.3–12.6). Meta-regression analyses explained over half of the variability in prevalence, showing a long-term decline of 1% per year, a clear population type gradient, subregional differences, and decreasing prevalence with increasing age, but no variation by sex. These findings may be affected by variability in data availability across countries, anatomical sites, and population groups, as well as heterogeneity across included studies. Conclusions NG prevalence remains markedly high in this region but has declined over time. These findings highlight the need for strengthened surveillance, expanded prevention and diagnostic strategies, and continued monitoring of gonococcal antimicrobial resistance to support effective control efforts in sub-Saharan Africa.

20.
bioRxiv (Bioinfo) 2026-06-19

HTS-Oracle v2: Prospective AI-Guided Discovery and Experimental Validation of Small Molecule Modulators Across Multiple Targets

High-throughput screening (HTS) remains the cornerstone of early-phase small molecule discovery yet consistently underperforms against immunotherapy targets, yielding validated hit rates below 0.1%. Here we introduce HTS-Oracle v2, which features rigorous cross-validation that ensures honest performance estimates. HTS-Oracle v2 was trained and validated across four clinically significant immune checkpoint targets (CD28, ICOS, LAG-3, and TIGIT) achieving ROC-AUC values of 0.968, 0.969, 0.875, 0.928 respectively under rigorous cross-validation. For prospective experimental validation, HTS-Oracle v2 was applied to an 8,960-compound Enamine Protein Mimetic Library, selecting only 25 compounds per target for experimental testing using temperature-related intensity change (TRIC) technology, a 99.7% reduction in screening burden. HTS-Oracle v2 identified 4, 5, 4, and 6 validated binders from 25 prospectively selected compounds per target, corresponding to validated hit rates of 16%, 20%, 16%, and 24%, respectively. Notably, 67-80% of all experimentally confirmed hits across the full 8,960-compound library were captured within just 25 model-selected compounds per target. For CD28, this represents a 28-fold improvement over HTS-Oracle v1 (239x versus 8.4x), establishing HTS-Oracle v2 as an efficient platform for AI-guided prospective hit discovery across immunotherapy targets.

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

Learning-Infused Formal Reasoning: From Contract Synthesis to Artifact Reuse and Formal Semantics

arXiv:2602.02881v2 Announce Type: replace-cross Abstract: This paper articulates a long-term research vision for formal methods at the intersection with artificial intelligence, outlining multiple conceptual and technical dimensions and reporting on our ongoing work toward realising this vision. It advances a forward-looking perspective on the next generation of formal methods based on the integration of automated contract synthesis, semantic artifact reuse, and refinement-based theory. We argue that future verification systems must builds towards individual correctness proofs toward a cumulative, knowledge-driven paradigm in which specifications, contracts, and proofs are continuously synthesised and transferred across systems. To support this shift, we outline a hybrid framework combining large language models with graph-based representations to enable scalable semantic matching and principled reuse of verification artifacts. Learning-based components provide semantic guidance across heterogeneous notations and abstraction levels, while symbolic matching ensures formal soundness. Grounded in compositional reasoning, this vision points toward verification ecosystems that evolve systematically, leveraging past verification efforts to accelerate future assurance.

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

Perceive, Interact, Reason: Building Tool-Augmented Visual Agents for Spatial Reasoning

While recent vision-language models (VLMs) demonstrate strong multimodal understanding, they remain limited in spatial reasoning tasks that require active evidence acquisition and multi-step visual interaction. This limitation suggests that relying solely on implicit visual representations from vision encoders is insufficient for recovering fine-grained spatial evidence. We introduce PERception-Interaction-reason Agent (PERIA), a tool-augmented visual agent for spatial reasoning tasks across map reasoning, visual probing, and vision reconstruction. PERIA uses two lightweight tool families: vision perception tools for exposing textual, symbolic, and spatial evidence, and vision interaction tools for manipulating visual context, tracing paths, and verifying spatial relations. To train PERIA, we develop a unified recipe that combines supervised tool-use trajectory synthesis, composite rewards, and Observation-Relaxed Group-in-Group Policy Optimization (OR-GIGPO) for effective multi-tool behavior. Experiments on 13 benchmarks from 8 datasets show that PERIA-8B improves over the Qwen3-8B backbone by 10.0% on in-distribution benchmarks and 4.4% on out-of-distribution benchmarks, while outperforming previous state-of-the-art baselines of similar size by 7.0%-14.8%. It also achieves performance comparable to much larger models such as Qwen3-VL-235B-A22B-Thinking and GPT-5, demonstrating the effectiveness of PERIA in enhancing spatial reasoning capabilities.

23.
arXiv (CS.CL) 2026-06-24

Transformer-Based Language Models Across Domain Verticals: Architectures, Applications and Critical Assessment

Transformer-based language models have become the default substrate for natural language processing and the pace of new releases has made it hard for practitioners to separate durable ideas from the noise of incremental announcements. This review works at two levels. At the level of mechanism, we organise the main transformer families into a working taxonomy, covering encoder-only, decoder-only, encoder-decoder, long-context, permutation-based, and generator-discriminator variants. We then extend the discussion to post-2023 developments that changed the picture in practice: instruction tuning, reinforcement learning from human feedback, direct preference optimisation, mixture-of-experts scaling, retrieval augmentation and the current flagship model families from OpenAI, Anthropic, Google, Meta, Mistral and DeepSeek. At the level of use, we survey deployments across healthcare, finance, legal, education, customer service, creative writing and scientific work. Based on this we link each to the specific capabilities that make a transformer the appropriate tool. The contribution of this paper is a critical assessment that is based on the survey. We compare architectures on four axes that matter to deployment decisions, we quantify the trade-off between parameter count and energy cost. We also discuss how alignment methods, data provenance and benchmark saturation change what it means to call a model "state of the art". The final section lists the research questions that we think deserve more attention.

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

Overcoming Labelled Data Scarcity for Defect Classification in Scanning Tunneling Microscopy

arXiv:2506.01678v2 Announce Type: replace-cross Abstract: Scanning tunnelling microscopy (STM) is a powerful technique for imaging surfaces with atomic resolution, providing insight into physical and chemical processes at the level of single atoms and molecules. A regular task of STM image analysis is the identification and labelling of features of interest against a uniform background. Performing this manually is a labour-intensive task, requiring significant human effort. To reduce this burden, we propose an automated approach to the segmentation of STM images that uses both few-shot learning and unsupervised learning. Our technique offers greater flexibility compared to previous supervised methods; it removes the requirement for large manually annotated datasets and is thus easier to adapt to an unseen surface while still maintaining a high accuracy. We demonstrate the effectiveness of our approach by using it to recognise atomic features on three distinct surfaces: Si(001), Ge(001), and TiO$_2$(110), including adsorbed AsH$_3$ molecules on the silicon and germanium surfaces. Our model exhibits strong generalisation capabilities, and following initial training, can be adapted to unseen surfaces with as few as one additional labelled data point. This work is a significant step towards efficient and material-agnostic, automatic segmentation of STM images.

25.
arXiv (CS.AI) 2026-06-18

HeRo-Q: A General Framework for Stable Low Bit Quantization via Hessian Conditioning

arXiv:2601.21626v2 Announce Type: replace-cross Abstract: Post Training Quantization (PTQ), a mainstream model compression technique, often leads to the paradoxical 'low error, high loss' phenomenon because it focuses solely on minimizing quantization error. The root cause lies in the Hessian matrix of the LLM loss landscape: a few high curvature directions are extremely sensitive to perturbations. To address this, we propose the Hessian Robust Quantization (HeRo Q) algorithm, which applies a lightweight, learnable rotation-compression matrix to the weight space prior to quantization. This joint framework reshapes the loss landscape by reducing the largest Hessian eigenvalue and reducing its max eigenvalue, thereby significantly enhancing robustness to quantization noise. HeRo-Q requires no architectural modifications, incurs negligible computational overhead, and integrates seamlessly into existing PTQ pipelines. Experiments on Llama and Qwen models show that HeRo Q consistently outperforms state of the art methods including GPTQ, AWQ, and SpinQuant not only achieving superior performance under standard W4A8 settings, but also excelling in the highly challenging W3A16 ultra low bit regime, where it boosts GSM8K accuracy on Llama3 8B to 70.15\% and effectively avoids the logical collapse commonly seen in aggressive quantization.