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01.
bioRxiv (Bioinfo) 2026-06-16

Phylogenetic tree inference using generative models

Accurate inference of phylogenetic trees is fundamental to evolutionary biology, yet existing methods rely on complex pipelines involving multiple sequence alignment, explicit evolutionary models, and computationally intensive tree search procedures. Here, we present BetaInfer, a generative framework that reformulates phylogenetic tree inference as a sequence transduction problem. BetaInfer leverages hybrid transformer-based architectures to directly map sets of unaligned sequences to phylogenetic trees represented in Newick format. Trained on large-scale simulated evolutionary data with known ground truth, BetaInfer learns to capture complex evolutionary signals directly from sequence data. Ensemble-based generation of multiple candidate trees further improves robustness, reducing reconstruction error by over 30% relative to single predictions. Across extensive evaluations on both simulated and empirical datasets, BetaInfer achieves competitive performance relative to state-of-the-art phylogenetic pipelines, matching, and in some cases exceeding, the accuracy of established likelihood-based and distance-based methods under a wide range of conditions. Interpretability analyses reveal that BetaInfer leverages internal pairwise-distance computations to synthesize evolutionary relationships into an integrated, global representation that supports direct tree generation. Together, these results demonstrate that generative models can serve as a viable and scalable alternative to standard phylogenetic pipelines.

02.
arXiv (quant-ph) 2026-06-15

Tamed Feynman-Kac diffusion processes: Killing-branching intertwine

arXiv:2605.07824v2 Announce Type: replace-cross Abstract: Relaxation to equilibrium of a drifted Brownian motion is quantified by a transition probability density function, whose main (multiplicative) entry is an inferred Feynman-Kac kernel of the Schr\"{o}dinger semigroup operator. Although seemingly devoid of a natural probabilistic significance (except for its explicit path integral definition), the pertinent kernel relaxes to equilibrium as well. The implicit Feynman-Kac potential ${\cal{V}}(x)$, continuous, confining and bounded from below, may take negative values. If positive, ${\cal{V}}(x)$ can be interpreted as the killing rate of the decaying diffusion process. In case of relaxing F-K kernels the killing effects are tamed (often overcompensated). The taming inavoidably appears in conjunction with the existence of the negativity subdomains of ${\cal{V}}(x)$ in $R$. If locally ${\cal{V}}(x) < 0$, its sign inversion $- {\cal{V}}(x)$ can be interpreted as the branching (cloning, alternatively bifurcation) rate in the course of the other wise free random motion. The arising killed diffusion processes with branching, we interpret as the possible path-wise background of tamed (relaxing) Feynman-Kac diffusions. We present acomputer-assisted path-wise arguments, towards a consistency of the killing/branching taming scenario, for a number of nonlinear model systems in one space dimension. Special attention is paid to Feynman-Kac potential shapes in the double well form, where an analytic access to eigenvalues and eigenfunctions is scarce. Throughout the paper the dynamics refers to the positive real time. Since the Newton-type equations of motion for admissible classical trajectories have a Euclidean form (due to the sign inverted force term), we give a brief resume of a couple of their explicit solutions, without recourse to the Euclidean time intuitions, and the instanton lore of related quantum model systems.

03.
bioRxiv (Bioinfo) 2026-06-14

Cellfm-datasets: A Unified Data Infrastructure for Single-Cell and Spatial Transcriptomics Foundation Model Pretraining

Large-scale cell foundation models are increasingly limited not only by model architecture, but also by the data infrastructure required to repeatedly sample sparse transcriptomic profiles from out-of-core cohorts. AnnData/H5AD has become a standard exchange format for single-cell and spatial omics analysis, yet its HDF5-backed layout is not designed for high-frequency random mini-batch loading under multi-worker and distributed pretraining. We present Cellfm-datasets, a data infrastructure artifact that converts H5AD cohorts into a self-describing compressed sparse row (CSR) memmap layout and exposes the resulting corpus through Hugging Face Dataset and IterableDataset interfaces. The artifact stores a shared gene vocabulary, per-sample metadata, optional spatial coordinates, observation metadata, manifests, and checksums, and reconstructs sparse cell or group records at runtime without dense expansion. A unified sampling abstraction supports random-cell groups, manifest-defined biological regions, and coordinate-based spatial blocks, with deterministic sharding across distributed ranks and data-loader workers. Spatial demonstrations on P14 mouse brain transcriptomics sections illustrate region- and block-level sampling over real anatomical structures. In controlled benchmarks on a public heterogeneous ModelScope scRNA-seq subset, Cellfm-datasets reached 60,571 +/- 1,734 samples/s in single-core random loading, scaled to approximately 160,000 samples/s with eight workers, and maintained near-constant process-private memory while reading up to one million cells. By moving sparse single-cell and spatial corpora from model-specific loader code into reusable, validated, and framework-native dataset artifacts, this design may reduce the engineering burden of reproducible cell foundation model pretraining and make repeated training runs, model comparisons, and mixed-modality data reuse easier to standardize.

04.
arXiv (CS.CV) 2026-06-18

Geometry-Aware Dataset Condensation for Diffusion Model Training

Dataset condensation aims to construct compact datasets from real data via synthesis or selection. However, existing approaches are ill-suited for diffusion model training: synthetic data generation often yields low-fidelity samples unsuitable for authentic modeling, while real subset selection typically fails to preserve the distributional geometry required by diffusion likelihood objectives. To address this, we propose to reformulate real subset selection as a geometry-aware distribution alignment problem. By incorporating one-sided partial optimal transport, our method selectively aligns a compact subset with the full data distribution while allowing unmatched mass in low-density regions, ensuring the preserved geometric structure necessary for effective diffusion model training. To further ensure distributional fidelity, we complement geometric alignment with lightweight feature-statistics and semantic consistency regularization. An efficient two-stage discrete optimization strategy is proposed to achieve this alignment objective. Extensive experiments across diffusion variants, subset sizes, image resolutions, and training rounds show that our method achieves superior fidelity and distributional coverage in diffusion model training. Codes are available at https://github.com/2018cx/GADC.

05.
arXiv (quant-ph) 2026-06-19

Quantum-Accelerated Self-Consistent Field: A Hybrid Algorithm

arXiv:2606.20176v1 Announce Type: new Abstract: We present the Grover adaptive search self-consistent field (GAS-SCF) algorithm. GAS-SCF leverages quantum arithmetic to construct an efficient oracle that marks target states (Fock states) which improve upon some initial classical energy estimate. Amplitude amplification then increases the probability of measuring these states. This approach offers a theoretical quadratic speed-up for the optimization problem encountered in SCF quantum chemistry and establishes a baseline against which structured optimization algorithms, such as QAOA and DQI may be compared. In this work, we classically simulate three examples as proofs of concept of the algorithm, the largest consisting of 26 qubits. We then extend our analysis to two larger systems, with O3 representing the largest case at 330 qubits. These examples are chosen to probe classically challenging SCF regimes. Achieving chemically relevant applications of GAS-SCF will require large-scale, fault-tolerant quantum hardware.

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

Local correlations in long-range dual-unitary kicked Hamiltonian chains

arXiv:2606.13857v1 Announce Type: new Abstract: Many-body Floquet models with exact space–time symmetry, such as the kicked Ising spin chain (KIC), provide natural examples of systems with dual-unitary dynamics. The requirement of exact space–time symmetry is, however, highly restrictive, as it permits only nearest-neighbor interactions. Based on a pair of Hadamard matrices, we construct a wide family of dual-unitary kicked spin chains with long-range interactions. We show that local two-point correlations in such models propagate along the light-cone edges \( |n| = r|t| \), where \(r\) is the interaction range, and can be derived analytically for operators with local support. This approach is illustrated using the example of a kicked Ising spin chain with next-to-next-neighbor interactions.

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

DLWM: Diverse Latent World Models for Efficient Multimodal Reasoning

Reasoning capabilities of multimodal large language models (MLLMs) have improved considerably in recent years. Existing approaches typically rely on explicit chain-of-thought or continuous latent-space trajectories to enhance multi-step reasoning. However, these methods generally assume that an input admits a single latent interpretation and unfold reasoning along a fixed path or under a uniform computation budget. In real-world multimodal settings, visual observations are often subject to occlusion, blur, viewpoint variation, or semantic ambiguity, giving rise to multiple plausible interpretations. A uniform reasoning strategy not only limits the model's ability to explore multiple hypotheses but also incurs high memory usage and rollout cost. We present DLWM (Diverse Latent World Models), a multimodal reasoning framework that combines latent-space reasoning with reinforcement learning. First, we construct a set of diverse latent world hypotheses in continuous latent space, each capturing a different plausible interpretation of the visual input, and unfold latent reasoning independently on each hypothesis. An orthogonality-based diversity regularizer explicitly prevents hypothesis collapse. Second, we formulate the latent reasoning process as a resource-constrained sequential decision problem and introduce a resource-aware reinforcement learning policy that adaptively allocates computation across hypotheses, dynamically deciding whether to expand, terminate, or merge reasoning paths, thereby substantially reducing memory footprint and improving rollout efficiency. Experiments on multiple multimodal reasoning benchmarks demonstrate that DLWM outperforms existing methods by 2-5 points in accuracy while reducing memory usage by 24%.

08.
medRxiv (Medicine) 2026-06-16

Higher Population Coverage with Typhoid Conjugate Vaccine is Needed to Induce Herd Protection: Evidence from a Cluster-Randomized Trial in Urban Bangladesh

Introduction: A cluster randomized trial (CRT) in Bangladesh found that Vi-tetanus toxoid (Vi-TT) vaccine conferred 85% protection to vaccinees at 18 months of follow-up; however, it failed to confer significant herd protection to non-vaccinees. Methods: In the CRT, children aged 9 months to

09.
arXiv (quant-ph) 2026-06-17

Coherent Dark State Formation of a Lead-Vacancy Spin Qubit in Diamond

arXiv:2605.27841v2 Announce Type: replace Abstract: A lead-vacancy (PbV) center in diamond exhibits coherent emission above the liquid helium temperature, making it highly attractive for quantum network applications. Here, we report the magneto-optical and spin properties of PbV centers in diamond. We record a spin lifetime of 12 ms at 7.5 K under large off-axis magnetic field. Furthermore, we observe formation of the coherent dark state by coherent population trapping and estimate a spin dephasing time of 177 ns at 6.5 K. This work demonstrates the outstanding thermal robustness of the PbV spin compared to other group-IV centers above 4 K.

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

A Survey on Agentic Security: Applications, Threats and Defenses

LLM-based agents are now used throughout cybersecurity. While these agents facilitate powerful and autonomous security applications, their autonomy opens up new attack surfaces, and the security community is actively building defenses to secure them. Yet the literature on this subject has grown quickly and unevenly. Existing surveys treat applications, threats, and defenses in isolation, leaving no unified account of how an agent's capabilities, vulnerabilities, and countermeasures interconnect. In this work we present the first holistic survey of the agentic security landscape, structuring the field around the fundamental pillars of Applications, Threats and Defenses. We provide a comprehensive taxonomy of over 260 papers, explaining how agents are used in downstream cybersecurity applications, inherent threats to agentic systems, and countermeasures designed to protect them. In addition, we provide detailed pillar-specific and cross-cutting analyses that show the security-lifecycle coverage of agentic applications, comparison between red-teaming and blue-teaming agents, and the adversarial use of red-teaming applications. On the threat side, we analyze the entry points and agent-loop stages that attacks target, their specificity to the agentic setting, and the threat models they assume. On the defense side, we analyze the prevailing defense strategies, their cost and security trade-offs, and where in the agent lifecycle they are deployed. We further map which defenses cover which attack classes and chart trends in agent architecture, backbone model usage, data modality coverage, and the growth of attack and defense research over time. Taken together, these findings indicate that agentic systems are structurally fragile by default and that securing them will require defenses that span the full agent lifecycle rather than single-layer fixes.

11.
arXiv (math.PR) 2026-06-16

Pricing Excess-of-Loss Reinsurance and CAT Bonds under Climate Uncertainty: A Cox Process Framework with Temperature-Dependent Stochastic Intensity

arXiv:2606.14830v1 Announce Type: cross Abstract: This paper develops a climate-aware pricing framework for excess-of-loss (XL) reinsurance contracts and catastrophe (CAT) bonds under non-stationary catastrophe risk. Catastrophe arrivals are modeled as a Cox process whose stochastic intensity depends exponentially on a temperature-related climate index. To represent climate dynamics, the index is modeled as a mean-reverting Ornstein–Uhlenbeck process around a time-dependent warming trend. Within this setting, aggregate losses follow a compound Cox structure with lognormal severities. Pricing is performed under a reduced-form risk-adjusted measure, which provides a tractable valuation approach for XL reinsurance layers and binary zero-coupon CAT bond payoffs in an incomplete market setting. Because catastrophe losses are not dynamically replicable, the framework emphasizes scenario-based valuation rather than model-independent no-arbitrage bounds. A Monte Carlo valuation scheme is implemented to quantify the economic implications of climate-dependent catastrophe intensity. The numerical results show that climate dependence materially changes the loss-generation mechanism and affects the valuation of catastrophe-linked contracts. In the baseline calibration, the climate-aware model increases the excess-of-loss reinsurance premium and lowers the CAT bond price relative to the stationary benchmark. Furthermore, our analysis of the 99.5\% Tail Value-at-Risk (TVaR) indicates that stationary benchmarks may underestimate economic capital requirements by approximately 13.7\% compared to the climate-aware framework, highlighting the potential regulatory relevance of the proposed model. This finding highlights that benchmark design is critical for interpreting climate-pricing effects.

12.
arXiv (quant-ph) 2026-06-16

Analytical solution of the Schr\"{o}dinger equation with $1/r^3$ and attractive $1/r^2$ potentials: Universal three-body parameter of mixed-dimensional Efimov states

arXiv:2601.19517v2 Announce Type: replace-cross Abstract: We study the Schr\"{o}dinger equation with $1/r^3$ and attractive $1/r^2$ potentials. Using the quantum defect theory, we obtain analytical solutions for both repulsive and attractive $1/r^3$ interactions. The obtained discrete-scale-invariant energies and wave functions, validated by excellent agreement with numerical results, provide a natural framework for describing the universality of Efimov states in mixed dimension. Specifically, we consider a three-body system consisting of two heavy particles with large dipole moments confined to a quasi-one-dimensional geometry and resonantly interacting with an unconfined light particle. With the Born-Oppenheimer approximation, this system is effectively reduced to the Schr\"{o}dinger equation with $1/r^3$ and $1/r^2$ potentials, and manifests the Efimov effect. Our analytical solution suggests that, for repulsive dipole interactions, the three-body parameter of the mixed-dimensional Efimov states is universally set by the dipolar length scale, whereas for attractive interactions it explicitly depends on the short-range phase. We also investigate the effects of finite transverse confinement and find that our analytical results are useful for describing the Efimov states composed of two polar molecules and a light atom.

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

LiAuto-GeoX: Efficient Grounded Driving Transformer

Dense 3D reconstruction has demonstrated immense potential for spatial understanding, yet its viability as a real-time, onboard representation for autonomous driving remains an open challenge. Existing large-scale visual geometry models typically require substantial computational resources and lack the long-range geometric fidelity, surround-view consistency, and real-time efficiency demanded by dynamic driving environments. To bridge this gap, we present LiAuto-GeoX, an efficient grounded driving transformer designed for deployable, ego-centric 3D scene understanding. Our approach begins by learning a high-capacity driving geometry model from large-scale surround-view data, utilizing sparse LiDAR priors to provide robust geometric grounding in distant, ambiguous, or structure-sparse regions. We then instantiate this capability into a highly compact 155M-parameter onboard model through a novel geometry-preserving distillation framework. This framework employs mask-guided depth-aware distillation to retain fine-grained metric structures by emphasizing geometrically informative regions, and relative-pose relational distillation to enforce cross-view spatial consistency through pose-induced geometric relations. Extensive evaluations reveal that LiAuto-GeoX runs at 220 FPS on KITTI while maintaining high-fidelity dense reconstruction, enabling real-time deployment. The learned geometry transfers seamlessly to downstream autonomy tasks, achieving 90.6 PDMS in trajectory prediction, 24.63 mIoU in occupancy prediction, and 47.67 IoU in future-frame prediction. These all demonstrate that efficient dense 3D reconstruction can transcend its traditional role as a perception target to serve as a scalable, foundational geometric representation for next-generation autonomous driving.

14.
arXiv (quant-ph) 2026-06-19

Anomalous magneto-optical response at $\mathrm{RuO_2 / WSe_2}$ van der Waals interface

arXiv:2606.20262v1 Announce Type: cross Abstract: Ruthenium dioxide ($\mathrm{RuO_2}$) has been proposed as an altermagnetic candidate, although its magnetic ground state remains controversial. Here, we probe weak interfacial magnetic states at the surface of (001)-oriented $\mathrm{RuO_2}$ films using the magnetic proximity effect (MPE) in a van der Waals heterostructure consisting of monolayer tungsten diselenide ($\mathrm{WSe_2}$) atop $\mathrm{RuO_2}$. Temperature-dependent magneto-optical spectroscopy reveals an anomalous excitonic energy shift and a deviation from conventional Varshni behavior below 55 K that are absent in an encapsulated $\mathrm{WSe_2}$ control sample. The anomalous shift reverses sign upon field cooling with opposite magnetic field polarity, indicating a magnetic origin. Polarization-resolved measurements further show a nearly field-independent and fluctuating valley splitting in $\mathrm{WSe_2 / RuO_2}$ in strong contrast to the conventional linear Zeeman splitting observed in the control bare $\mathrm{WSe_2}$ sample. These results suggest that the valley states are governed predominantly by interfacial exchange fields associated with weak surface magnetic states in $\mathrm{RuO_2}$, which do not produce a conventional linear Zeeman response within the applied magnetic field range. Importantly, this approach enables direct optical probing of emergent surface magnetism without introducing an additional ferromagnetic layer, positioning MPE-based optical probing as a tool for investigating weak surface magnetism and offering new possibilities for studying magnetic materials with controversial magnetic states.

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

Scalable Training of Spatially Grounded 2D Vision-Language Models for Radiology

We study how to train visually grounded vision-language models (VLMs) for radiology without manual spatial annotations. We introduce RefRad2D, a large-scale bilingual (German/English) dataset of 1.2M CT and MR image-text pairs derived from clinical practice, with task-specific VQA and spatial grounding subsets generated automatically via LLM-based curation and automated segmentation. Trained on this data, our model RadGrounder jointly performs report generation, visual question answering, and spatial grounding via bounding-box detection or segmentation. On external VQA benchmarks (Slake, VQA-RAD), RadGrounder achieves competitive results with specialized medical VLMs. Adding our clinical data to the training mixture improves open-ended VQA over fine-tuning on the downstream datasets alone, showing the transferability of our dataset. Crucially, adding grounding supervision does not degrade language quality, enabling spatially verifiable outputs at no cost to VQA performance.

16.
arXiv (CS.CL) 2026-06-19

Large Language Models Do Not Always Need Readable Language

Large language models (LLMs) are commonly prompted and interfaced with human-readable natural language, even when the intended reader is another model. This paper investigates whether semantic information can be encoded in compact, non-standard textual forms that sacrifice human readability while remaining recoverable by LLMs. We refer to this class of model-centric textual representations as BabelTele, approached here not as a fixed protocol but as an empirical probe into LLMs' capacity to generate and interpret such representations. Through readability diagnostics, model likelihood measures, human questionnaires, and downstream task evaluations, we find that BabelTele can substantially depart from ordinary natural language while preserving core semantics for instruction-tuned LLMs. As a task-agnostic representational paradigm, BabelTele demonstrates high information density, maintaining 99.5% semantic fidelity even when the text volume is condensed to 27.9% of its original length. We further evaluate its semantic robustness in cross-model transfer, agent memory, and multi-agent communication. Results suggest that BabelTele can reduce context overhead while generally maintaining reliable downstream performance, although its effectiveness depends on the compressor-reader pair and task setting. These findings indicate that human readability, natural-language typicality, and model-side semantic recoverability can be partially decoupled, opening a path toward model-native representations in future exploration of LLM systems.

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

QIAS 2026: Overview of the Shared Task on Islamic Inheritance Reasoning

This paper presents a comprehensive overview of the QIAS 2026 shared task, organized as part of the OSACT7 Workshop and co-located with LREC 2026. The shared task was designed to evaluate the ability of large language models to perform complex reasoning in the religious and legal domain of Islamic inheritance. Unlike conventional question-answering benchmarks, QIAS 2026 focuses on end-to-end reasoning from natural language cases, requiring systems to perform the full inheritance calculation process, from identifying the eligible heirs to assigning the correct share to each beneficiary. To support this evaluation, the task was based on the MAWARITH benchmark, a dataset of $12{,}500$ Arabic inheritance cases annotated with intermediate reasoning steps and final answers. System submissions were evaluated using MIR-E, a multi-step metric that measures performance across the main stages of inheritance reasoning. A total of $16$ teams participated in the shared task, investigating a range of approaches, including prompting-based methods, retrieval-augmented generation, and fine-tuning strategies. The results show that Islamic inheritance remains a highly challenging benchmark for current language models, especially in stages that require precise legal interpretation and structured numerical reasoning. This overview summarizes the task design, dataset, evaluation framework, participating systems, and main results.

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

i1: A Simple and Fully Open Recipe for Strong Text-to-Image Models

Diffusion models have consistently driven progress in text-to-image generation. However, it is challenging to attribute recent progress to specific modeling and data choices: state-of-the-art open-weight models provide limited ablations, and do not disclose their training data and full training details. The research community needs fully open (weights, data, and code) models as a foundation for further research; yet existing fully open models still fall significantly short of leading models in performance. In this project, we conduct a systematic investigation of the modeling and data design choices in text-to-image diffusion training and inference with 300+ controlled experiments totaling 700K+ TPU v6e hours. Our experiments highlight several empirical findings (e.g., equal weighting is a strong default for mixing curated datasets) and simple design decisions (e.g., larger text encoder adapters improve performance with minimal added parameters) for training strong models. Guided by these insights, we train i1, a 3B-parameter text-to-image diffusion model using only publicly available datasets. i1 is competitive with leading models on five representative benchmarks (GenEval, DPG, PRISM, CVTG-2K, and LongText), and outperforms the best existing fully open model by 29.5 absolute percentage points on average. We provide the i1 checkpoints, training and inference code, and the data processing pipeline. Together, our findings and the i1 recipe establish a practical foundation for future open research in text-to-image diffusion models. Our code is available at https://github.com/zlab-princeton/i1.

19.
arXiv (CS.AI) 2026-06-16

From Detection to Recovery: Operational Analysis on LLM Pre-training with 504 GPUs

arXiv:2605.09370v5 Announce Type: replace-cross Abstract: Large-scale AI training is fundamentally a distributed systems problem, where hardware failures are routine operating conditions rather than rare exceptions, yet public operational evidence from production training clusters remains limited. This report presents an empirical analysis of a 63-node NVIDIA B200 production cluster (504 GPUs), using 55 days of Prometheus time-series data and 73 days of operational logs covering 224 multi-node training sessions. The environment is cross-organizational: five parties (SKT, Upstage, Lablup, NVIDIA Korea, VAST Data) share a unified monitoring pipeline. This enabled joint diagnosis of a 60-node-scale storage I/O bottleneck absent in 2-4-node tests, a production-scale phenomenon no single team could isolate alone. We perform three quantitative analyses yielding four findings. First, over 751 Prometheus metrics and 10 XID-identified GPU failures, no single metric is consistently dominant across failure types, motivating multi-signal detection. Second, 523 checkpoint events trace the save/load path from GPU VRAM to the NFS server: restart loading reaches 21.5% of maximum read bandwidth (700 GB/s) and save bursts 16.0% of maximum write bandwidth (250 GB/s), with NFS/RPC queueing and transport-layer backlog rising together. Third, across 224 sessions over 73 days, node exclusions concentrate so the top 3 of 63 nodes account for over 50%. Fourth, auto-retry chain analysis shows a 33.3% success rate over 12 chains (73 attempts), 2.7x the 12.5% manual rate, with a median retry interval of 11 minutes (IQR 10-11). All analyses are grounded in production infrastructure providing session-level workload management, GPU-centric scheduling, and unified observability.

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

Building Customer Support AI Agents at 100M-User Scale: An Evaluation-Driven Framework

The rapid rise in LLM capabilities has made AI agents increasingly viable across a broad range of tasks. Among the most promising applications is building production-ready customer-facing agents, a challenge that demands coordinated excellence in evaluation methodology, context engineering, training, and online measurement. Yet these critical pillars are typically developed in isolation, creating blind spots that only surface after deployment. In this paper, we present a unified framework that bridges offline development with online impact for customer support AI agents at Nubank, a company with 100M+ users. Our approach integrates several key components: (1) structured context engineering tailored to customer support agents, (2) systematic human-in-the-loop prompt iteration, (3) rigorous LLM judge evaluation with measured inter-rater agreement and GEPA optimization for consistency, and (4) ideation-to-production validation. A central insight is that evaluation-pipeline quality directly determines iteration velocity. We present results from five production deployments spanning distinct domains: card delivery, debt management, credit-limit support, card management, and product explanation. These deployments deliver consistent customer-satisfaction gains while substantially accelerating iteration. In our card-delivery deployment, large-scale A/B testing yields a 37 percentage-point improvement in AI transactional Net Promoter Score and a 29 percentage-point gain in self-service rate over prior agent variants, alongside a strong correlation between offline simulation metrics and online outcomes, demonstrating that eval-driven development reliably predicts production impact. On most use cases, AI satisfaction reaches within a few percentage points of expert human agents.

21.
bioRxiv (Bioinfo) 2026-06-21

OracleScreen-LILRB4: Machine Learning-Guided Discovery of Myeloid Immune Checkpoint Binders Validated in Patient-Derived Cells

The identification of small molecule modulators of immune checkpoint proteins remains a significant challenge in drug discovery due to the flat, featureless nature of protein-protein interaction interfaces and the characteristically low hit rates observed in conventional high-throughput screening campaigns. Here we report OracleScreen-LILRB4, an ensemble machine learning framework trained on quantitative biophysical screening data from two structurally diverse compound libraries (19,800 compounds total) screened against the myeloid immune checkpoint leukocyte immunoglobulin-like receptor B4 (LILRB4/ILT3). By formulating binding prediction as a regression task targeting continuous {Delta}Fnorm values rather than binary hit classifications, OracleScreen-LILRB4 achieved a mean Spearman R of 0.61 and ROC-AUC of 0.86 under scaffold-aware cross-validation. Prospective virtual screening of a 45,760-member compound library and experimental validation of the top 200 predictions yielded a 28.5% hit rate, representing a 15.0-fold enrichment over baseline, with 16 compounds demonstrating nanomolar-affinity LILRB4 (ILT3) engagement. Lead compounds ORS-22 and ORS-14 restored anti-tumor immune activity across patient-derived colorectal cancer and acute myeloid leukemia co-culture systems, reversing SCG2-mediated immunosuppression and recovering cytotoxic T-cell function. These findings establish OracleScreen-LILRB4 as an effective computational framework for accelerating small molecule discovery against non-enzymatic immune checkpoint targets.

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

Computationally tractable robust differentially private mean estimation

作者:

arXiv:2606.12654v1 Announce Type: cross Abstract: We develop a new, differentially private mean estimator called the balloon mean. The main features of the balloon mean are that it is computationally tractable and enjoys robustness to outlying observations. It is based on an iterative clipping procedure over expanding Mahalanobis balls, or ``balloons.'' The method satisfies zero-concentrated differential privacy and depends on a small number of interpretable tuning parameters. We provide theoretical guarantees under heavy-tailed and contaminated elliptical models, characterizing its statistical performance and robustness to outliers. Extensive simulations demonstrate that the balloon mean is robust to heavy-tailed and contaminated data, and outperforms existing differentially private mean estimators in contaminated settings.

23.
arXiv (CS.LG) 2026-06-15

LapidaryEngine: Fully Conversational Crystal Generation

arXiv:2606.14215v1 Announce Type: new Abstract: The emergence of Large Language Models (LLMs) has inspired the vision of generating bespoke crystal materials directly from natural-language instructions, enabling users to design materials through intuitive, conversational interaction. Existing text-to-crystal generative models represent important early steps toward this goal, but they suffer from two critical limitations: (i) restricted input formats that require highly structured descriptions (e.g., chemical formulas), and (ii) one-directional generation, where models can map text to crystal but cannot perform the inverse. These limitations prevent fully conversational workflows and hinder alignment with users' inherently ambiguous and evolving desiderata. We address these challenges with LapidaryEngine, the first model to support fully conversational crystal generation. LapidaryEngine accepts free-form natural-language requests and performs iterative refinement and editing in a dialogue-like manner. The key innovation is a pivot representation, a third, intermediate form that enables bidirectional translation between text and crystal structures despite the absence of direct paired datasets. Leveraging this pivot allows robust interpretation of user feedback and precise structural control. We demonstrate LapidaryEngine across diverse tasks, including insulator discovery, stability optimization, compositional modification, and structural editing, showcasing its ability to align generated materials with user intent in an interactive manner.

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

Loss-Shift Transfer via Bayes Quotients

arXiv:2606.13178v1 Announce Type: new Abstract: Transfer learning is usually studied as a consequence of distribution shift. This paper identifies an orthogonal failure mode in which the data distribution is fixed and the loss changes. This setting is called loss shift. A loss determines which information in \(X\) is Bayes-relevant, and two losses may therefore require different representations even under the same joint law \(P(X,Y)\). The idea is formalized using Bayes quotients, which allow losses to be ordered by refinement. In the Bayes-quotient formulation, strict refinement gives an immediate qualitative obstruction. A source-minimal representation for a coarser loss is insufficient for a strictly finer target loss. For finite-output log loss, this obstruction becomes an exact quantitative identity. The excess risk is the conditional information about \(Y\) discarded by the representation. Experiments in controlled, learned, synthetic-image, and real-image settings show the predicted effect, i.e., classification-equivalent representations can have different optimal log-loss performance under a fixed data distribution.

25.
arXiv (CS.LG) 2026-06-19

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

arXiv:2606.19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and model evaluation procedures can degrade the trustworthiness of such benchmarks and lead to erroneous conclusions. We conduct a thorough review of model evaluation issues in the recent MS/MS machine learning literature, using the standard MassSpecGym benchmark suite as a case study to illustrate the impact of these issues. We find evaluation issues in at least 17 of 26 papers reporting MassSpecGym benchmark results in the first year of its adoption. We isolate three classes of failures: (i) data leakage, (ii) shortcut learning, and (iii) implementation bugs and metric divergence. Through extensive experimentation and code replication, we quantify the impact of these issues and show how they corrupt the evaluation standards MassSpecGym was designed to enforce. We distill our findings into recommendations generalizable to MS/MS challenges, benchmarks, and custom evaluation setups. We also release MassSpecGym v1.5, an implementation of our recommendations in the MassSpecGym benchmarking suite which addresses the failure modes identified in this audit. MassSpecGym v1.5 is publicly available at https://github.com/pluskal-lab/MassSpecGym.