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

Simple Domain Generalization Methods are Strong Baselines for Open Domain Generalization

In real-world applications, a machine learning model is required to handle an open-set recognition (OSR), where unknown classes appear during the inference, in addition to a domain shift, where the data distribution differs between the training and inference phases. Domain generalization (DG) aims to handle the domain shift situation where the target domain of the inference phase is inaccessible during the model training. Open domain generalization (ODG) considers DG and OSR. Domain-augmented meta-learning (DAML) is a method targeting ODG; however, it has a complicated learning process. By contrast, although various DG methods have been proposed, they have not been evaluated in ODG situations. In this study, we comprehensively evaluate the existing DG methods in ODG and show that the two simple DG methods, CORrelation ALignment (CORAL) and maximum mean discrepancy (MMD), are competitive with DAML in several cases. In addition, we propose simple extensions of CORAL and MMD by introducing the techniques used in DAML, such as ensemble learning and Dirichlet mixup data augmentation. The experimental evaluation demonstrates that the extended CORAL and MMD can perform comparably to DAML with lower computational costs. This suggests that the simple DG methods and their simple extensions are strong baselines for ODG.

03.
arXiv (CS.CL) 2026-06-16

AdaMame: A Training Recipe for Adaptive Multilingual Reasoning

While Large Reasoning Models (LRMs) show strong performance in English, they often fail to reason in the language of the query, a phenomenon known as language collapse. Existing RL-based fixes typically add a binary language fidelity reward to the accuracy objective, yet still incur trade-off in accuracy, mid-trace code-switching, and excessive token usage. In this work, we propose AdaMame, a two-stage training recipe for multilingual mathematical reasoning that addresses these limitations by adaptively aligning the reasoning language to the query language without compromising accuracy. The first SFT stage fine-tunes on naturally occurring reasoning traces across five languages to establish multilingual reasoning capability. In the subsequent RL stage, we introduce AdaMame-GRPO, an adaptation of Group Relative Policy Optimization (GRPO) in which a query-conditioned alignment factor grows progressively during training, guiding the model to first explore diverse reasoning languages before exploiting reasoning in the query language. Evaluated across two benchmarks, two LRMs, and 12 languages, AdaMame-GRPO achieves Pareto-optimal performance across reasoning accuracy, language fidelity, and token efficiency over all baselines, with the strongest gains on out-of-domain, lower-resource languages.

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

Diffusion-Refined Segmentation and Vision-Language Interpretation for Pediatric Brain Tumor MRI

Accurate pediatric brain tumor segmentation remains challenging due to limited annotated data, heterogeneous imaging phenotypes, diffuse tumor boundaries, and class imbalance across tumor subregions. Here, we present a two-stage deep learning framework for improving multi-modal pediatric brain MRI segmentation and clinical interpretation. First, we evaluate 3D Res U-Net and Swin-UNETR baselines on BraTS-PEDs MRI scans, using four co-registered modalities to predict tumor core, whole tumor, and enhancing tumor regions. Second, we introduce diffusion-based refinement models conditioned on coarse Swin-UNETR predictions, including a 3D DDPM refiner and MedSegDiff. Conditioning substantially improves diffusion stability and performance, particularly for enhancing tumor boundary segmentation. Conditioned MedSegDiff achieves the strongest boundary agreement with the lowest HD95. Finally, predicted tumor volumes and representative segmentation overlays are integrated with a multimodal language model to generate structured radiology-style reports. Together, our results suggest that coarse-to-refined diffusion segmentation can improve pediatric tumor boundary delineation and support end-to-end interpretable AI-assisted neuro-oncology workflows.

05.
arXiv (CS.CL) 2026-06-17

MLLP-VRAIN UPV system for the IWSLT 2026 Simultaneous Speech Translation task

This work describes the participation of the MLLP-VRAIN research group in the shared task of the IWSLT 2026 Simultaneous Speech Translation track. Our submission utilizes the recently released Parakeet and Qwen 3.5 models to create a robust, cascaded solution for long-form SimulST through the use of adaptive "black-box" policies. We explore relaxations of these policies to achieve better quality-latency trade-offs. Compared to last year, we participate on all language directions. In addition to this, for the En$\rightarrow${De, It, Zh} directions we also participate in this year's new context track employing a combination of ASR word-boosting and a RAG mechanism of offline pre-translated exemplars to guide generation and enrich our system with domain-specific context. Finally, we provide a detailed latency analysis of our system. Compared to last year, results on the MCIF En$\rightarrow$De test set shows a substantial quality improvement of +5.82 XCOMET-XL. Our context track processing further improves performance by +1.03.

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

Weakly Supervised Segmentation as Semantic-Based Regularization

Weakly supervised semantic segmentation (WSSS) trains dense pixel-level segmentation models from partial or coarse annotations such as bounding boxes, scribbles, or image-level tags. While recent work leverages foundation models such as the Segment Anything Model (SAM) to generate pseudo-labels, these approaches typically depend on heuristic prompt choices and offer limited ways to incorporate prior knowledge or heterogeneous labels. We address this gap by taking a neurosymbolic perspective: integrating differentiable fuzzy logic with deep segmentation models. Weak annotations and domain-specific priors are unified as continuous logical constraints that fine-tune SAM under weak supervision. The refined foundation model then produces improved pseudo-labels, from which we train a second-stage prompt-free segmentation model. Experiments on Pascal VOC 2012 and the REFUGE2 optic disc/cup segmentation dataset show that our logic-guided fine-tuning yields higher-quality pseudo-labels, leading to state-of-the-art segmentation accuracy that often exceeds densely supervised baselines.

07.
Nature (Science) 2026-06-15

Daily briefing: Iron-Age human bones were made into tools before interment

作者:

Newly uncovered bones hint at how Iron Age Britons treated their dead. Plus, AI models have failed to beat human mathematicians at research-level problems and the everyday items that make great scientific tools. Newly uncovered bones hint at how Iron Age Britons treated their dead. Plus, AI models have failed to beat human mathematicians at research-level problems and the everyday items that make great scientific tools.

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

Imperfect Visual Verification for Code Edition : A Case Study on TikZ

arXiv:2606.15693v1 Announce Type: cross Abstract: LLMs have significantly advanced code generation, enabling the synthesis of functional programs. While recent systems achieve strong performance on many coding benchmarks, tasks involving programs such as TikZ that generate visual artifacts remain challenging, in particular on visual code customization. Unlike generation from scratch, customization requires localized, semantics-preserving edits: the model must locate relevant code, modify it according to the instruction, and preserve the remaining structure and rendering. Approaches based on post-hoc iterative refinement/correction where a verifier provides feedback to guide corrections, have shown promise. However, in the case of programs with a visual outcome such as in TikZ, where correctness is harder or likely impossible to formalize and evaluate automatically, deterministic verifiers do not exist. Hence, developers can only rely on imperfect verifiers. In this paper, we conduct an empirical study to answer:to what extent can iterative refinement remain effective when the verifier itself is unreliable?} We use TikZ as a focused case study that isolates the core difficulties of the problem (weak code structure, fine-grained visual semantics, and difficult feature localization) in a controlled and challenging setting. We define visual code customization as an iterative editing problem with an imperfect oracle, and introduce a framework for analyzing such iterative refinements. We conduct a large-scale study and evaluate multiple LLM-based and tool-augmented visual verifiers within iterative refinement pipelines, and perform extensive manual annotation of refinement trajectories to assess verifier behavior and feedback quality. Our findings show that even imperfect verifiers can determine with moderate accuracy whether visual instructions are applied to code, achieving F1-scores up to 0.815. Feedback improves iterative refinement, especially for weaker models, adding 11–20 perfect customizations for Qwen3-vl-30b-a3b-Instruct, while stronger models like Gemini-3 gain fewer improvements (+5) but benefit more from accurate verification that prevents premature acceptance. Feedback is effective only when it precisely identifies image issues, provides actionable guidance, addresses all relevant problems, and remains grounded in the original instruction.

09.
arXiv (CS.CL) 2026-06-16

Mapping Geopolitical Bias in 11 Large Language Models: A Bilingual, Dual-Framing Analysis of U.S.-China Tensions

Large language models are how hundreds of millions of people now encounter contested political questions, raising a subtle measurement problem: a model that simply agrees with whatever it is told can masquerade as biased, contaminating any claim that models hold political opinions. We address this by importing balanced keying from survey psychometrics, posing each proposition and its swapped reverse and signing the response so acquiescence cancels and genuine conviction accumulates. The result is a reproducible, quantitative instrument that maps geopolitical stance across 11 models and 2 languages (19,712 responses). Developer origin, query language and issue domain emerge as three near-equal, additive factors; every model, including those built in the United States, leans more Pro-China in Mandarin; and two models with identical agreement bias are told apart, one neutral, one biased. We release it as an open, interactive tool that extends to any contested-opinion domain.

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

Posterior Twins: Distributional Behavioral Simulation for Enterprise Decisions

作者:

arXiv:2606.16415v1 Announce Type: new Abstract: Enterprise behavioral simulation requires more than producing a plausible response. Many decisions depend on the shape of a population under a proposed action: which segments accept, defect, hesitate, or move into risk-sensitive states. This paper introduces Posterior Twins, a memory-grounded digital-twin approach that represents likely behavior as an updated distribution under a specific decision context. We evaluate a family of Twinning Labs behavioral-model operating points on a 226-example held-out behavioral-response benchmark and report both modal accuracy and Wasserstein-1 distance. The results show that modal accuracy and distributional fidelity identify different operating regimes. TL-Twin Alpha achieves the lowest observed Wasserstein-1 distance in the reported result set ($W_1 = 1.16$), while TL-Twin Delta and TL-Twin Gamma provide balanced operating points near the modal-accuracy frontier. The paper frames these results as a systems result: governed memory, behavioral model routing, scenario orchestration, distributional aggregation, and auditability are necessary for turning simulated behavior into reusable enterprise decision evidence.

11.
arXiv (CS.LG) 2026-06-12

From geometry to dynamics: Learning overdamped Langevin dynamics from sparse observations with geometric constraints

arXiv:2512.23566v2 Announce Type: replace-cross Abstract: How can we learn the laws underlying the dynamics of stochastic systems when their trajectories are sampled sparsely in time? Existing methods either require temporally resolved high-frequency observations, or rely on geometric arguments that apply only to conservative systems, limiting the range of dynamics they can recover. Here, we present a new framework that reconciles these two perspectives by reformulating inference as a stochastic control problem. Our method uses geometry-driven path augmentation, guided by the geometry in the system's invariant density to reconstruct likely trajectories and infer the underlying dynamics without assuming specific parametric models. Applied to overdamped Langevin systems, our approach accurately recovers stochastic dynamics even from extremely undersampled data, outperforming existing methods in synthetic benchmarks. This work demonstrates the effectiveness of incorporating geometric inductive biases into stochastic system identification methods.

13.
medRxiv (Medicine) 2026-06-12

Estimating the effectiveness of syndromic screening at airports for Bundibugyo ebolavirus disease

We used a stochastic simulation model to estimate the effectiveness of combined exit and entry airport screening for Bundibugyo ebolavirus disease (BVD), using natural-history parameters from a Bayesian re-analysis of the 2012 Isiro outbreak. For a 12-hour international flight from DRC or Uganda at 86% screening sensitivity, we estimate 65% of infected travellers would arrive undetected (95% CrI: 38 - 76%). The main driver of this outcome is the relative duration of the the incubation period (approximately 7.7 days) and the onset-to-severe-disease interval (approximately 4 days): most infected travellers board before symptom onset and are undetectable by any syndromic screen, whilst those who are symptomatic progress rapidly to illness severe enough to preclude travel. This is compounded during active epidemic growth, when recently exposed (and therefore pre-symptomatic) cases are overrepresented among travellers. Syndromic airport screening offers limited protection against BVD spread via air travel, and should be complemented by outbreak control at source and strengthened clinical surveillance in receiving countries with high travel connectivity to affected areas.

14.
arXiv (CS.CV) 2026-06-17

Blended Chart Surfaces: A Seamless Explicit Representation for Smooth Surface Fitting

A surface representation suitable for geometry processing should be compact and explicit, provide global smoothness guarantees, support a wide range of surface topologies, and offer reliable access to differential quantities such as normals and surface energies, while remaining compatible with modern differentiable optimization. Existing neural representations typically sacrifice one or more of these properties: implicit fields typically require iso-surfacing for downstream use, while explicit neural maps are constrained by canonical-domain parametrizations or exhibit seam artifacts between local charts. We introduce Blended Chart Surfaces, a compact, network-free, explicit representation that is smooth by construction and anchored to user-provided topology. Given a coarse proxy mesh encoding the intended surface topology and approximate geometry, Blended Chart Surfaces jointly optimize for a polynomial map at each proxy vertex using an off-the-shelf optimizer to fit to an implicit target shape, avoiding the need for an input parametrization. Neighboring maps are fused using a smooth 'one-ring coordinate' blending scheme, decoupling topology and coarse geometry (carried by the proxy) from geometric details (carried by the local patches). The surface is globally smooth, fully differentiable, and enables stable evaluation of derivatives, making differential quantities and surface energies directly accessible. Additionally, our construction is equivariant to rigid motions and scaling of the proxy mesh. We evaluate Blended Chart Surfaces on various topologies and geometric complexity, and compare against explicit alternatives including interpolating-function baselines and mesh-displacement MLPs. Across these, Blended Chart Surfaces achieve a favorable trade-off among compactness, simplicity, access to differential quantities, and expressivity while remaining smooth across patch boundaries.

15.
medRxiv (Medicine) 2026-06-15

Midwifery Practice in Conflict Contexts: Lived Experiences from Somalia and Nigeria

Background: Midwives are a central cadre in the health system, particularly in conflict-affected settings where they are sometimes the primary or even only skilled providers available. Yet, despite their critical role, there is limited qualitative evidence capturing their lived experiences and how these shape workforce entry, retention, and overall well-being. Methods: Drawing on a phenomenological research methodology, this qualitative study was embedded within a larger prospective longitudinal cohort of midwifery students and graduates in Somalia and Nigeria. We conducted focus group discussions with graduate midwives (n=48 in Nigeria; n=63 in Somalia) to explore their experiences transitioning into the workforce and their realities working in health systems impacted by conflict and violent insecurity. Data were analysed using inductive thematic analysis. Results: Five themes emerged from the data: (1) job search and workforce entry, which was described as fraught with challenges and shaped by a set of formal systems in Nigeria but informal networks and structural barriers in Somalia (2) working conditions that were marked by resource scarcity, infrastructural challenges, and heavy and unreasonable workloads, (3) safety, security and coping strategies that differed across the two contexts but reflected persistent exposure to violence and a reliance on ad hoc and personal coping in lieu of systematic protection, (4) community perceptions of midwives, shaped and constrained by social and gender norms and (5) mental health and emotional wellbeing, highlighting stress, burnout and moral injury experienced by this cadre. Conclusion: Our findings highlight the profound challenges faced by midwives working in conflict-affected settings, and they shine a light on the urgent need to support and invest in this critical and predominantly female health workforce.

16.
Nature (Science) 2026-06-19

Daily briefing: Human detritus remakes geology

作者:

What, exactly, is a rock? Plus, a stem-cell success for a severe autoimmune disease and evidence that ‘AI deskilling’ is real. Researchers have tracked the electrical activity of individual brain cells during conversation in real time. Plus, the history of GPS and a cross-species transplant that could reveal clues about the origin of animals.

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

SSNAPS: Audio-Visual Separation of Speech and Background Noise with Diffusion Inverse Sampling

arXiv:2602.01394v2 Announce Type: replace-cross Abstract: This paper addresses the challenge of audio-visual single-microphone speech separation and enhancement in the presence of real-world environmental noise. Our approach is based on generative inverse sampling, where we model clean speech and ambient noise with dedicated diffusion priors and jointly leverage them to recover all underlying sources. To achieve this, reformulate a recent inverse sampler to match our setting. We evaluate on mixtures of 1, 2, and 3 speakers with noise and show that, despite being entirely unsupervised, our method consistently outperforms leading supervised baselines in WER across all conditions. We further extend our framework to handle off-screen speaker separation. Moreover, the high fidelity of the separated noise component makes it suitable for downstream detection of the acoustic scene. Code and pretrained models will become available upon acceptance. Demo page: https://ssnaps2026.github.io/ssnaps2026/

18.
arXiv (math.PR) 2026-06-11

Sharp log-Sobolev inequalities on finite cyclic groups

arXiv:2606.02847v2 Announce Type: replace-cross Abstract: Let $\mathbb Z_n$ be the cyclic group equipped with the uniform probability measure $\pi$, and let $A_{\psi_n}$ be the Laplacian with word length \[ \psi_n(k) = \min(k,n-k). \] We prove the sharp log-Sobolev inequality \[ Ent_{\pi}(f^2) \le 2\pi(f A_{\psi_n} f), \qquad f:\mathbb Z_n \to [0,\infty), \] for every $n \ge 4$. The proof is inspired by the recent work of Frank and Ivanisvili[FrankIvanisvili2026] on a sharp log-Sobolev inequality for nearest-neighbor simple random walk. We use their cubic-majorant reduction, which turns the problem into a 3rd moment estimate; the new point is a blockwise 3rd moment estimate adapted to the word-length multiplier. The same 3rd moment argument also recovers the log-Sobolev inequality for Poisson-semigroup on the circle, first proved by Weissler[Weissler1980]. The same sharp inequalities were also obtained recently by Yao[Yao2026] by a different method.

19.
arXiv (quant-ph) 2026-06-16

Chiral Lattice Gauge Theories from Symmetry Disentanglers

arXiv:2601.04304v2 Announce Type: replace-cross Abstract: We propose a Hamiltonian framework for constructing chiral gauge theories on the lattice based on symmetry disentanglers: constant-depth circuits of local unitaries that transform not-on-site symmetries into on-site ones. When chiral symmetry can be realized not-on-site and such a disentangler exists, the symmetry can be implemented in a strictly local Hamiltonian and gauged by standard lattice methods. Using lattice rotor models, we realize this idea in 1+1 and 3+1 spacetime dimensions for $U(1)$ symmetries with mixed 't Hooft anomalies, and show that symmetry disentanglers can be constructed when anomalies cancel. As an example, we present an exactly solvable Hamiltonian lattice model of the (1+1)-dimensional "3450" chiral gauge theory, and we argue that a related construction applies to the $U(1)$ hypercharge symmetry of the Standard Model fermions in 3+1 dimensions. Our results open a new route toward fully local, nonperturbative formulations of chiral gauge theories.

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

IndustryBench-MIPU: Benchmarking Multi-Image Attribute Value Extraction for Industrial Products

Industrial products such as valves and circuit breakers are defined by dense technical specifications that govern procurement, compatibility, and safety across supply chains. These specifications are scattered across multiple heterogeneous product images, including specification tables, nameplates, and technical drawings, yet whether Multimodal Large Language Models (MLLMs) can reliably recover them remains underexplored. To fill this gap, we introduce IndustryBench-MIPU, the first large-scale benchmark for multi-image industrial product understanding, built around structured attribute extraction – recovering property-value pairs from product images. This task jointly probes text recognition on specification tables and nameplates, visual reasoning over technical drawings, domain knowledge to decode industrial terminology, and cross-image evidence integration to assemble scattered specifications. Concretely, the benchmark comprises 4,559 products across 27,652 images with 103,703 annotations spanning 18 industrial categories, constructed through multi-model consensus and three-tier quality assurance. Evaluating nine MLLMs under both single-image and product-level multi-image settings reveals a stark completeness gap: models achieve high precision (86–94%) but the best recovers only 49.9% of product-level attributes; moving from single-image to multi-image extraction costs 15–34 percentage points of recall. Multi-image completeness, not single-image accuracy, is the core bottleneck. Dataset and code are publicly available.

21.
arXiv (CS.LG) 2026-06-15

A Longitudinal Attribute-Conditioned Neural Network for Modeling Health-State Transition Probabilities in Temporally Irregular Data: The LANTERN Framework

arXiv:2606.13880v1 Announce Type: new Abstract: Accurate estimation of long-term care transition probabilities is central to disability insurance pricing, reserving, and solvency assessment. Classical actuarial multi-state models commonly rely on Markov, semi-Markov, or proportional-hazard specifications, which provide a direct connection to cohort projection but may be restrictive for irregular longitudinal health data with nonlinear aging patterns and heterogeneous covariate histories. This paper develops a well-calibrated estimator of multi-state transition probabilities for irregular longitudinal health data. The model learns from individual health history, incorporates the time elapsed between observations, and conditions transition probabilities on demographic and socioeconomic attributes. It produces a valid probability distribution over the next observed health state, with four possible states: healthy, mild disability, severe disability, and death. Individual probabilities are aggregated by age group and origin state to form transition matrices compatible with actuarial cohort projection. Using longitudinal data from the Health and Retirement Study, we compare the proposed estimator with logistic regression, gradient-boosted trees, a recurrent neural network, and a last-state persistence benchmark. The evaluation considers probabilistic accuracy, endpoint discrimination and calibration for severe disability and death, risk concentration, and transition matrix error after aggregation. The proposed estimator improves severe disability discrimination relative to logistic regression and gradient-boosted tree benchmarks, maintains strong calibration, and yields the lowest transition matrix error among the evaluated models in the held-out test analysis. Results show that a structured machine learning estimator can support long-term care transition modeling when judged by calibration and projection fidelity, beyond discrimination.

22.
arXiv (CS.CV) 2026-06-17

Visuals Lie, Consistency Speaks: Disentangling Spatial Attention from Reliability in Vision-Language Models

Multimodal Foundation Models are increasingly used as reasoning agents, making reliability, knowing when a model may hallucinate, critical. A common intuition, which we call the Attention-Confidence Assumption, holds that reliability follows from "structural" visual perception: tight attention on relevant regions should signal a trustworthy answer, while scattered attention signals confusion. We challenge this through the VLM Reliability Probe (VRP), a systematic cross-family study of reliability signals in contemporary Vision-Language Models (VLMs). We introduce structural-attention metrics, cluster counts (C_k) and spatial entropy (H_s), to quantify the visual encoder's gaze, and track its evolution (Delta H_s) across layers. This reveals a "Symbolic Detachment": models often "Early Lock" visual features only to diffuse attention later, severing early perception from final generation. Contrary to the grounding hypothesis, we find a "Cluster Failure": spatial attention has near-zero correlation (R approx 0.001) with accuracy. Instead, reliability is a phenomenon of generation dynamics and internal-state distributions. Self-Consistency, the agreement rate across sampled reasoning paths, is the dominant predictor of truth (R = 0.429). Scaling causal interventions exposes a sharp architectural divergence: LLaVA locks its prediction in a fragile late-stage bottleneck, whereas PaliGemma and Qwen2-VL distribute reliability globally, staying resilient even when ~50% or more of their most predictive layer is destroyed. For current VLMs, reliability signals are detached from visual grounding maps and are best inferred from generation-time dynamics and hidden-state probes.

23.
arXiv (CS.CL) 2026-06-16

Who Flips? Self- and Cross-Model Counterarguments Reveal Answer Instability in LLMs

Standard accuracy benchmarks are designed to test how closely large language models (LLMs) approach correct answers, but are not suitable for testing whether LLMs stick with a correct answer when that answer is challenged by a plausible counter-argument. We introduce a controlled protocol for evaluating answer stability: after a model answers a multiple-choice question correctly, we challenge the model's answer with a coherent argument for an incorrect option and measure whether the model flips. The setup a) isolates argumentative content from overt social pressure and b) varies argument length, self-attribution, and cross-model source. Across seven frontier models and 57 MMLU subjects, flip rates range from 17.5% to 97.3%, revealing large differences in stability that are not captured by accuracy metrics alone. We find that self-attribution consistently increases flip rates (mean +7.1pp, up to +18.7pp). Also, pooling wrong-answer arguments across models and selecting the most effective one per question yields stronger adversarial challenges than relying on any single source model. We further construct MaxFlip, a curated challenge set that amplifies flips by up to +23.6pp over standard self-generated challenges. We release the protocol, challenge records, and MaxFlip to support stability evaluation alongside standard accuracy benchmarks. Materials are available at https://github.com/nafisenik/WhoFlips and https://hf.co/datasets/nafisehNik/WhoFlips.

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

Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design

arXiv:2601.09693v3 Announce Type: replace Abstract: Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for predefined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves competitive zero-shot virtual screening performance, substantially outperforms existing methods on a challenging target fishing task, and demonstrates state-of-the-art ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

25.
arXiv (quant-ph) 2026-06-19

Recursive perturbation approach to time-convolutionless master equations: Explicit construction of generalized Lindblad generators for arbitrary open systems

arXiv:2506.04095v2 Announce Type: replace Abstract: We develop a recursive perturbative expansion for the time-convolutionless (TCL) generator of an open quantum system in a generalized Lindblad form. This formulation provides a systematic approach to derive the generator at arbitrary order while preserving a Lindblad-like structure, without imposing assumptions on the system or environment beyond an initially uncorrelated state. The generator is written, at all orders, in a canonical form, which also corresponds to the minimal dissipation condition, which uniquely specifies the decomposition of the generator into Hamiltonian and dissipative contributions. To validate the method and show its effectiveness in addressing non-Markovian dynamics and strong-coupling effects, we compute the generator explicitly up to fourth order.