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01.
arXiv (CS.AI) 2026-06-11

Erased but Not Forgotten: How Backdoors Compromise Concept Erasure

arXiv:2504.21072v3 Announce Type: replace-cross Abstract: The expansion of text-to-image diffusion models has raised concerns about harmful outputs, from fabricated depictions of public figures to sexually explicit imagery. To mitigate such risks, prior work has proposed concept erasure methods that aim to sever unwanted concepts from the model via fine-tuning, yet it remains unclear whether these approaches truly remove all links to the harmful concept or merely conceal superficial connections. In this work, we reveal a critical vulnerability, the Erasure Evasion Backdoor (EEB): an adversary binds a backdoor trigger to a concept slated for removal, and this malicious link survives subsequent erasure. We show that both black-box and white-box adversaries can instantiate this threat. Across six state-of-the-art erasure methods, including robust ones that explicitly search for alternative representations of the target concept, EEB consistently exposes harmful content: up to 82% success against celebrity-identity unlearning, up to 94% for object erasure, and up to 16 times amplification of explicit-content exposure. While EEB uncovers a blind spot in current erasure methods, it also provides a diagnostic tool for stress-testing future concept erasure techniques.

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

Image Quality Assessment of Identity Cards Using Measures from Open Face Image Quality

This paper addresses the challenge of assessing image quality in ID cards in remote verification systems by applying capture-related quality measures from the Open Face Image Quality (OFIQ) standard to ID card images. Our preprocessing pipeline includes corner detection, perspective normalization, and comprehensive foreground masking to ensure accurate and unbiased quality measure computation. We evaluate the effectiveness of these measures by analyzing their correlation with the performance of three presentation attack detection (PAD) algorithms across four diverse ID card datasets, where two datasets contain bona fide, i.e. pristine, images and two contain printed mock ID cards. Our results suggest that quality assessment based on some OFIQ measures can significantly improve PAD performance.

03.
arXiv (quant-ph) 2026-06-16

The Quantum Transition State

Authors:

arXiv:2606.10266v2 Announce Type: replace Abstract: The transition state – the critical configuration separating reactants from products – is the central organizing concept of chemical reaction rate theory, yet for nearly a century it has been thought to have no exact quantum counterpart: the recrossing-free, one-way flux through a transition state appears to demand simultaneous knowledge of position and momentum, in conflict with the uncertainty principle. We show this obstruction is illusory and construct the quantum transition state directly from the exact quantum flow. Its stable and unstable invariant manifolds intersect in a unique bounded trajectory – the quantum transition-state trajectory – anchoring a moving dividing surface that each reactive characteristic crosses exactly once, yielding a one-way flux of the standard quantum probability current. The geometric framework underlying classical transition-state theory thus survives intact in exact quantum mechanics, in a fundamentally quantum form.

04.
arXiv (CS.CV) 2026-06-17

StereoFactory: A Unified Merging Framework for Robust Stereo Matching

Stereo matching has advanced through foundation models trained on large-scale datasets, yet this paradigm suffers from a scalability bottleneck: incorporating new data requires costly joint retraining. Model merging offers a scalable post-hoc alternative by integrating knowledge from specialized models after source checkpoints are available. However, existing merging methods typically retain all available models or rely on greedy inclusion, which can preserve harmful task-vector interference. We propose StereoFactory, a coarse-to-fine evolutionary framework for adaptive model merging. Stage~1 employs a genetic algorithm to search the combinatorial space of model subsets, determining which models should participate. Stage~2 addresses module-level knowledge specialization (different functional modules exhibit distinct preferences for knowledge sources) through CMA-ES optimization of architecture-adaptive routing over the selected task vectors, with optional module-level scaling. Experiments across two architectures and four benchmarks demonstrate that StereoFactory consistently achieves the best four-benchmark average under the same checkpoint pool, reducing the average error from 3.80 to 3.30 on NMRF and from 2.88 to 2.19 on FoundationStereo relative to the strongest controlled baseline. The post-hoc search requires only 2.7–3.7\% of the corresponding joint-retraining wall-clock time. Analysis reveals that knowledge contributions are inherently module-specific, and selected subsets can transfer across architectures with minimal degradation. Code will be publicly released upon acceptance at: https://github.com/XiandaGuo/StereoFactory.

05.
arXiv (CS.LG) 2026-06-12

SMGFM: Spectral Multimodal Graph Pretraining for Multimodal-Attributed Graphs

arXiv:2606.12867v1 Announce Type: new Abstract: Multimodal-attributed graphs (MAGs) couple graph topology with node semantics from text, images, and other modalities. Traditional graph learning contextualizes node semantics by coupling topology with node features. However, this coupling design becomes troublesome in MAGs, where structure-induced and modality-intrinsic semantics may contribute differently to downstream tasks. Structure-induced semantics promote relational consistency through smooth topological variation, whereas modality-intrinsic semantics often encode local, fine-grained distinctions that should not be uniformly smoothed or aligned. Therefore, the key challenge is to identify semantic roles before cross-modal fusion. To this end, we leverage graph-frequency variation as a prior, where low-frequency components capture topology-consistent semantics and high-frequency components preserve modality-specific semantics. Based on this intuition, we propose SMGFM, a spectral multimodal graph pretraining framework that decomposes each modality-specific node signal into graph-frequency bands and assigns band-level semantic roles before cross-modal interaction. Concretely, SMGFM constructs frequency-resolved modality tokens with scalable Chebyshev filters, estimates their coupling reliability through topology-conditioned routing, and performs band-modality interaction before fusion. Its frequency-routed objectives align smooth consensus routes while preserving modality-specific routes, mitigating spatial-domain entanglement and uniform cross-modal alignment. Extensive experiments conducted on the MAG datasets demonstrate that SMGFM achieves state-of-the-art performance across graph-level and modality-level tasks.

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

Optimizing Health Coverage in Ethiopia: A Learning-augmented Approach and Persistent Proportionality Under an Online Budget

arXiv:2509.00135v2 Announce Type: replace Abstract: As part of nationwide efforts aligned with the United Nations' Sustainable Development Goal 3 on Universal Health Coverage, Ethiopia's Ministry of Health is strengthening health posts to expand access to essential healthcare services. However, only a fraction of this health system strengthening effort can be implemented each year due to limited budgets and other competing priorities, thus the need for an optimization framework to guide prioritization across the regions of Ethiopia. In this paper, we develop a tool, Health Access Resource Planner (HARP), based on a principled decision-support optimization framework for sequential facility planning that aims to maximize population coverage under budget uncertainty while satisfying region-specific proportionality targets at every time step. We then propose two algorithms: (i) a learning-augmented approach that improves upon expert recommendations at any single-step; and (ii) a greedy algorithm for multi-step planning, both with strong worst-case approximation estimation. In collaboration with the Ethiopian Public Health Institute and Ministry of Health, we demonstrated the empirical efficacy of our method on three regions across various planning scenarios.

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

MultiMolecule: a modular ecosystem for biomolecular sequence-model workflows

Authors:

arXiv:2606.16540v1 Announce Type: cross Abstract: Biomolecular sequence models are increasingly reused outside the studies in which they were introduced, but public checkpoints rarely preserve the execution context needed to inspect source-defined behavior, adapt models to new assays, compare models under shared task definitions or deploy biological predictions. MultiMolecule is an open-source Python ecosystem that turns heterogeneous RNA, DNA and protein sequence-model releases into complete, source-checked model-family implementations with shared loading, workflow and prediction interfaces. The Resource state reported here includes 53 complete model-family implementations with 112 standardized model checkpoints, together with 16 curated dataset resources released through 39 public dataset repositories and 10 user-facing prediction pipelines. Standardized components are linked to source provenance, conversion or preparation code, source-reference checks, Extended Data summaries and public documentation, allowing users to inspect what was standardized, what behavior was checked and how each component enters training, evaluation, inference or deployment. By shifting reuse from repository-specific checkpoints to executable implementations connected to standardized checkpoints, curated datasets, Runner workflows and biological prediction pipelines, MultiMolecule provides common infrastructure for preserving source-defined model behavior, adapting models to new assays, enabling controlled evaluation and deploying biomolecular predictions.

08.
arXiv (CS.CL) 2026-06-11

Augmenting Molecular Language Models with Local $n$-gram Memory

Transformer-based language models for SMILES strings suffer from a locality gap: standard character-level tokenization fragments chemically meaningful motifs, forcing models to repeatedly learn local syntax at the expense of long-range dependencies. To address this without disrupting standard tokenizers, we propose MolGram, which integrates a conditional $n$-gram memory module into molecular language models. MolGram maps local string patterns to learned embeddings via scalable hash lookups and dynamically injects this regional context into hidden states. Evaluations across three tasks, including unconditional molecule generation, forward reaction prediction, and single-step retrosynthesis, show that MolGram consistently improves performance. Crucially, our analyses demonstrate that MolGram outperforms baselines with 3$\times$ more parameters, establishing explicit local pattern memory as a highly efficient inductive bias.

09.
arXiv (CS.CL) 2026-06-15

Beyond Perplexity: UTF-8 Validity in Byte-aware Language Models

Byte-level tokenization enables language models to handle any Unicode input, but models can generate invalid UTF-8 sequences when encountering rare or unseen characters. We investigate the relationship between training scale and UTF-8 generation reliability with a 355M parameter model trained on 80B tokens from a balanced multilingual corpus of English, Japanese, Korean, and Chinese. We introduce multiple evaluation protocols that isolate UTF-8 structural validity from language modeling. UTF-8 validity convergence lags perplexity by a roughly a factor of two: perplexity stabilizes after 2.1B tokens, but UTF-8 validity requires 4.2B tokens. In context-free generation, rare characters achieve higher structural validity than common characters, suggesting over-specialization of frequent character representations. Through experiments, we observed that reliable UTF-8 generation is a distinct capability requiring evaluation beyond perplexity.

10.
bioRxiv (Bioinfo) 2026-06-21

Machine learning evaluation of gene expression-based ALS subtypes across brain and blood tissues

The clinical and molecular heterogeneity observed in amyotrophic lateral sclerosis (ALS) presents a challenge for diagnosis, prognosis, and treatment. RNA sequencing of post-mortem brain samples from ALS patients has identified several subtypes with distinct molecular signatures. We sought to evaluate these subtypes across diverse tissues and datasets and assess the feasibility of supervised machine learning models for sample classification. Unsupervised clustering and pathway analysis were performed to confirm the presence of ALS subtypes in motor cortex samples. Three machine learning strategies were then used to create models based on post-mortem motor cortex expression data of 112 people with ALS from the London Neurodegenerative Diseases Brain Bank. These models were subsequently improved through feature selection and evaluated in independent cohorts from motor cortex (n = 257, NYGC ALS Consortium) and blood (n = 96, Macquarie University Neurodegenerative Disease Biobank) samples. Multi-class linear discriminant analysis (LDA) models were then used for subtype classification. Clustering of ALS post-mortem motor cortex samples confirmed the presence of three subtypes: neuroinflammation (ALS-Neu), extracellular matrix organisation and muscle contraction (ALS-OxA), and synaptic and neuropeptide signalling (ALS-SNs). Among all machine learning strategies, random forests produced the most accurate and stable models for binary classification (~93% accuracy across the three subtypes). After feature selection, random forest models were able to classify samples from an independent post-mortem motor cortex cohort in their respective subtypes (AUC of ~0.98 across the three subtypes). When these models were evaluated in blood using LDA, we found consistent clustering patterns, with samples aligning in the same subtype regions of the post-mortem motor cortex samples, with ALS-SNs being the subtype in which samples were classified with the highest confidence (LDA class probability ~86%). Moreover, classification for this subtype improved when blood samples were collected closer to death. Our findings support the presence of three gene expression-based ALS subtypes in motor cortex samples and the utility of machine learning strategies for subtype classification. We also observed that the subtypes identified in the brain partially match those in the blood, with samples from the late stages of the disease more likely to be correctly predicted into the ALS-SNs cluster. This suggests a longitudinal effect in subtype identification that requires further investigation.

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

Magneto-Optical Trapping of a Metal Hydride Molecule

arXiv:2512.22350v2 Announce Type: replace-cross Abstract: We demonstrate a three-dimensional magneto-optical trap (MOT) of a metal hydride molecule, CaH. We are able to scatter $\sim$$10^{4}$ photons with vibrational loss covered up to vibrational quantum number $\nu=2$. This allows us to laser slow the molecular beam near zero velocity with a "white-light" technique and subsequently load it into a radio-frequency MOT. The MOT contains $230(40)$ molecules, limited by beam source characteristics and predissociative loss of CaH. The temperature of the MOT is below one millikelvin. The predissociative loss mechanism could, in turn, facilitate controlled dissociation of the molecule, offering a possible route to optical trapping of hydrogen atoms for precision spectroscopy.

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

CMIP-Forge: An Agentic System that Retrieves, Computes, and Self-Reviews Climate Science

arXiv:2606.17076v1 Announce Type: cross Abstract: The Coupled Model Intercomparison Project Phase 6 (CMIP6) has generated thousands of peer-reviewed publications documenting model configurations, evaluation procedures, emergent constraints, and projection uncertainties. As the community transitions toward CMIP7, efficiently extracting and operationalizing this unstructured knowledge alongside live data analysis represents a critical bottleneck. Here we present CMIP-Forge, a hybrid retrieval-augmented generation (RAG) and autonomous analysis system that bridges the gap between scientific literature and Earth System Grid Federation (ESGF) data archives. The system pairs a curated corpus of 6,581 CMIP6-related open-access publications (101,828 indexed chunks) with an agentic pipeline in which a tool-augmented worker plans and executes Python workflows over live climate data, while a panel of independent reviewer models audits its methodology end to end. CMIP-Forge introduces a multi-layered Defense-in-Depth architecture that enforces physical and methodological invariants through executable mechanisms: Abstract Syntax Tree (AST) static analysis, audited scientific primitives, and an autonomous adversarial peer-review protocol. We demonstrate the system's capabilities through end-to-end autonomous research pipelines spanning atmospheric teleconnections, ocean dynamics, regional extremes, and global warming projections. An agentic analysis system grounded in peer-reviewed literature, constrained by automated code guardrails, and audited by an independent adversarial review loop can complete complex climate-research workflows autonomously. The same experiments expose concrete failure modes of the review loop (sycophantic regression, REVISE verdicts that are never resolved, and the submission of stub code for review), each diagnosable from the immutable telemetry and provenance record released with the article.

13.
arXiv (quant-ph) 2026-06-16

Measuring Non-Stabilizerness in an SU(2) Lattice Gauge Theory

arXiv:2606.14842v1 Announce Type: new Abstract: One of the goals of quantum simulation is to provide novel insights into quantum systems, such as the gauge theories that are relevant for high-energy and nuclear physics. Recent years have seen rapid improvements in both the hardware and software necessary for these simulations. A central consideration in the design of such simulations is the quantum complexity of a given quantum state. This work takes a step towards studying a specific kind of complexity, namely the non-stabilizerness, in a simple yet non-trivial system: SU(2) lattice gauge theory of two plaquettes. The non-stabilizerness of low-energy eigenstates is studied and the implications for quantum simulations are discussed. The real-time evolution of this system is simulated on ibm_marrakesh and the non-stabilizerness is measured using a random measurement protocol. New techniques enhancing the efficiency of this protocol are developed, including both a new way to calculate the estimator for non-stabilizerness and a flexible error mitigation technique called Bit String Decoherence Renormalization. This mitigation method is central to accurately resolving the experimental time dependence of non-stabilizerness, and is anticipated to have broad applicability in digital quantum simulations.

14.
arXiv (CS.CV) 2026-06-18

How far have we gone in Generative Image Restoration? A study on its capability, limitations and evaluation practices

Generative Image Restoration (GIR) has achieved impressive perceptual realism, but how far have its practical capabilities truly advanced compared with previous methods? To answer this, we present a large-scale study grounded in a new multi-dimensional evaluation pipeline that assesses models on detail, sharpness, semantic correctness, and overall quality. Our analysis covers diverse architectures, including diffusion-based, GAN-based, PSNR-oriented, and general-purpose generation models, revealing critical performance disparities. Furthermore, our analysis uncovers a key evolution in failure modes that signifies a paradigm shift for the perception-oriented low-level vision field. The central challenge is evolving from the previous problem of detail scarcity (under-generation) to the new frontier of detail quality and semantic control (preventing over-generation). We also leverage our benchmark to train a new IQA model that better aligns with human perceptual judgments. Ultimately, this work provides a systematic study of modern generative image restoration models, offering crucial insights that redefine our understanding of their true state and chart a course for future development.

15.
arXiv (CS.CL) 2026-06-11

Neuron-based Personality Trait Induction in Large Language Models

Large language models (LLMs) have become increasingly proficient at simulating various personality traits, an important capability for supporting related applications (e.g., role-playing). To further improve this capacity, in this paper, we present a neuron-based approach for personality trait induction in LLMs, with three major technical contributions. First, we construct PersonalityBench, a large-scale dataset for identifying and evaluating personality traits in LLMs. This dataset is grounded in the Big Five personality traits from psychology and is designed to assess the generative capabilities of LLMs towards specific personality traits. Second, by leveraging PersonalityBench, we propose an efficient method for identifying personality-related neurons within LLMs by examining the opposite aspects of a given trait. Third, we develop a simple yet effective induction method that manipulates the values of these identified personality-related neurons. This method enables fine-grained control over the traits exhibited by LLMs without training and modifying model parameters. Extensive experiments validate the efficacy of our neuron identification and trait induction methods. Notably, our approach achieves comparable performance as fine-tuned models, offering a more efficient and flexible solution for personality trait induction in LLMs. We provide access to all the mentioned resources at https://github.com/RUCAIBox/NPTI.

16.
arXiv (CS.LG) 2026-06-12

DiffCoord: Differentiable Coordination for Distributed Multi-Agent Trajectory Optimization

arXiv:2509.01630v3 Announce Type: replace Abstract: Integrating the Alternating Direction Method of Multipliers (ADMM) with Differential Dynamic Programming (DDP) provides a scalable framework for distributed multi-agent trajectory optimization. In practice, ADMM is typically truncated for computational efficiency, tightly coupling parameters that would otherwise separately govern coordination quality and task performance. In this paper, we propose Differentiable Coordination (DiffCoord), a unified framework that jointly meta-learns these coupled parameters for the truncated ADMM-DDP pipeline. These parameters are generated by agent-wise neural networks for task adaptation, and the same networks are shared among isomorphic agents to enable scalability to varying agent counts. We achieve efficient meta-learning by differentiating the ADMM-DDP pipeline end-to-end. Notably, this yields an auxiliary ADMM-LQR distributed gradient solver that computes and coordinates meta-gradients with respect to these parameters. This solver inherits the computational structure of the pipeline, enabling reuse of key computation results and efficient parallelization over agents and along trajectory horizons. We validate DiffCoord through numerical and physical experiments on a cooperative aerial transport system, where it reconfigures quadrotor formations for safe 6-DoF load manipulation in tight spaces. It adapts robustly to varying team sizes and load dynamics, while reducing per-agent gradient computation time by up to 70% compared with state-of-the-art trajectory-gradient methods.

17.
arXiv (quant-ph) 2026-06-12

Quantum Reference Fields Transformations in Linearized Quantum Gravity

arXiv:2606.09344v1 Announce Type: cross Abstract: Diffeomorphism invariance is a central feature of general relativity. Without external reference structures, matter and geometry must be specified relationally, with respect to internal subsystems serving as reference frames. In quantum gravity, these reference systems must themselves be treated as quantum, motivating the use of quantum reference frames. In this work, we address how such a relational description could be formulated within linearized quantum gravity. To this purpose, we introduce quantum reference fields, i.e. sets of four dynamical scalar fields whose stress-energy tensors enter the gravitational constraints. These fields extend the notion of quantum reference frames to local field-theoretic reference systems, allowing matter and gravitational degrees of freedom to be described relationally with respect to physical quantum systems. By generalizing the perspective-neutral construction of quantum reference frames, we show that relational, gauge invariant observables admit reduced descriptions in the perspective of each quantum reference field, and we derive the unitary transformations relating them. The resulting unitary maps implement local quantum coordinate changes between different internal perspectives, and act on the linearized gravitational field with an analogous structure to a linearized diffeomorphism, but with the classical gauge parameter replaced by a physical quantum field. Finally, we construct a relational von Neumann-type measurement scheme, showing how the corresponding reduced observables can be accessed operationally from the perspective of a quantum reference field.

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

BusterX++: Towards Unified Cross-Modal AI-Generated Content Detection and Explanation with MLLM

The rapid advancement of generative AI has substantially improved image and video synthesis, amplifying the risk of multimodal visual misinformation. Recent MLLMs have shown promise for transparent AI-generated content detection through reasoning and explanation, yet existing approaches largely treat image and video forensics as isolated tasks, leaving cross-modal synergies underexplored. To address this, we present BusterX++, a unified MLLM for joint image and video detection with interpretable reasoning. We also introduce GenBuster-Bench++, a meticulously curated, difficulty-aligned benchmark containing balanced image and video samples spanning recent generation models and diverse real-world scenarios. Using this controlled setting, we revisit the widely adopted $SFT \rightarrow RL$ post-training paradigm. Notably, our findings demonstrate that a single-stage, pure RL strategy driven strictly by sparse outcome rewards consistently matches or surpasses a strong SFT+RL baseline across both unified and single-modality settings. Our key insight reveals that SFT imposes lower policy entropy, which restricts the policy search space and dampens exploratory freedom. In contrast, single-stage pure RL maintains higher policy entropy throughout training, effectively unlocking the spontaneous emergence of cross-modal capability transfer between image and video forensics. Extensive experiments demonstrate that BusterX++ achieves state-of-the-art performance, highlighting the powerful potential of RL for unified cross-modal visual reasoning.

20.
arXiv (CS.AI) 2026-06-17

Symplectic Transversality and Endpoint Green Estimates for Finite-Horizon Pontryagin Systems

arXiv:2606.17762v1 Announce Type: cross Abstract: We study horizon-uniform local branches of finite-horizon discrete-time Pontryagin boundary value systems after smooth control elimination. The central input is a two-point endpoint inverse for the linearization. We verify this inverse from scaled stable–unstable boundary transversality, prove the associated endpoint-corrected Green estimate, and combine it with weighted contractions to obtain existence, uniqueness, Lipschitz dependence, and first-order expansions with constants independent of the horizon. The framework covers smooth nonlinear endpoint maps, including the original Pontryagin rows that fix the initial state and couple the terminal costate to the terminal state. Symplectic and Riccati criteria verify the inverse hypothesis at the level of the matrix data; in particular, every stabilizable linear-quadratic system with invertible dynamics and definite weights is covered, including noncommuting coupled data. A numerical section illustrates the certificates and the horizon-uniform first-order expansion.

21.
bioRxiv (Bioinfo) 2026-06-18

Looking beyond stereotyped neuron structures reveals links between beading and morphological rearrangements in aging phenotypes.

Understanding how neuronal morphology changes during aging and acute stress is essential for elucidating mechanisms of neurodegeneration. The highly branched PVD neuron of Caenorhabditis elegans provides a powerful model for studying dendritic remodeling and degeneration-associated phenotypes such as dendritic beading. However, the complexity of this arbor presents substantial challenges for automated segmentation and quantitative analysis. In this study, we adapted a convolutional neural network (CNN)-guided region growing framework for automated dendrite tracing, coupled with two topology-based algorithms for categorizing dendritic segments by branching degree. The segmentation algorithm achieved high accuracy relative to manual tracing, with a median Dice coefficient of 0.82, while reducing analysis time by approximately tenfold. Automated dendrite categorization demonstrated strong agreement with manual annotations across branching orders, though position-based mapping performance declined with age due to progressive morphological distortion. Leveraging this platform, we investigated mechanistic differences in dendritic beading patterns observed during aging and cold shock. Consistent with prior work, aging was associated with decreased inter-bead spacing, whereas cold shock produced increased bead dispersion with stress severity. Structural analysis revealed that these trends were not driven by dendritic pruning or reduced arbor complexity. Instead, while a traditional anatomically unflexible paradigm falsely implicated lower-degree dendrites as highly vulnerable, our branching-informed framework revealed that age-dependent beading is fundamentally dictated by a segments history of successive branching events. Conversely, acute cold shock triggered systemic beading that expanded across all dendritic orders in a severity-dependent manner. Together, these findings demonstrate that chronic aging and acute stress engage distinct degenerative pathways (compartment-specific lineage vulnerability versus global architectural collapse) rather than gross morphological loss, as well as highlighting the need for paradigms that enable reliable analysis of changing morphologies.

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

PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design

arXiv:2509.07150v4 Announce Type: replace Abstract: Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to produce a diverse array of candidates which satisfy a set of constraints. We study this challenge in the context of materials generation. To this end, we introduce PLaID++, an LLM post-trained for stable and property-guided crystal generation. We find that performance hinges on our crystallographic representation and reward formulation. First, we introduce a compact, symmetry-informed Wyckoff text representation which improves computational efficiency and encourages generalization from physical priors. Second, we demonstrate that temperature scaling acts as an entropy regularizer which counteracts mode collapse and encourages exploration. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a $\sim$50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

23.
arXiv (CS.LG) 2026-06-17

Conformalized Quantum DeepONet Ensembles for Scalable Operator Learning with Distribution-Free Uncertainty

arXiv:2605.00330v2 Announce Type: replace Abstract: Operator learning enables fast surrogate modeling of high-dimensional dynamical systems, but existing approaches face two fundamental limitations: quadratic inference complexity and unreliable uncertainty quantification in safety-critical settings. We propose Conformalized Quantum DeepONet Ensembles, a framework that addresses both challenges simultaneously. By leveraging Quantum Orthogonal Neural Networks (QOrthoNNs), we reduce operator inference complexity from O(n^2) to O(n), enabling scalable evaluation over fine discretizations. To provide rigorous uncertainty quantification, we combine ensemble-based epistemic modeling with adaptive conformal prediction, yielding distribution-free coverage guarantees. A key challenge in ensembling is that naive parallelism scales hardware resources linearly with the number of models. We resolve this by using Superposed Parameterized Quantum Circuits (SPQCs), which compress multiple ensemble members into a single circuit and enable simultaneous multi-model execution. Experiments on synthetic partial differential equations and real-world power system dynamics demonstrate that our approach achieves accurate predictions while maintaining calibrated uncertainty under realistic quantum noise. These results establish a practical pathway toward scalable, uncertainty-aware operator learning in quantum machine learning.

24.
arXiv (CS.LG) 2026-06-11

Triangular-Reference Schrödinger Bridges for Time Series Generation

arXiv:2605.27478v3 Announce Type: replace-cross Abstract: Schrödinger bridges for time series (SBTS) generate synthetic paths by projecting, in relative entropy, a Brownian reference onto the path laws that match the joint distribution of the data on the observation grid. The Brownian reference, however, fixes the quadratic variation of the generated paths, which is restrictive when stochastic volatility, correlated noise, or rank-deficient covariance structures must be reproduced. We introduce "Triangular-Reference Schrödinger Bridges for Time Series" (TR-SBTS), which keeps the entropy-projection backbone of SBTS but replaces the Brownian reference by a triangular, volatility-informed, intervalwise frozen reference on a state augmented with latent covariance descriptors. The construction remains a single entropy projection on the augmented state: the minimiser is the \(h\)-transform of the reference, and on each frozen interval the optimal drift has the logarithmic-gradient form \(b^\star(t,x)=A\,\nabla\log H(t,x)\), intrinsic to the active covariance directions when the frozen covariance \(A\) is degenerate. We prove stability of the frozen approximation and consistency of the associated regularised kernel estimators, describe a reference-aware Nadaraya–Watson implementation of the conditional next-increment law, and evaluate the construction on numerical experiments.

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

When, Where, and How: Adaptive Binning for Tabular Self-Supervised Learning

arXiv:2606.19827v1 Announce Type: cross Abstract: Medical tabular data are ubiquitous in clinical research, but deep learning for tables remains underexplored because reliable labels often require costly expert adjudication, even though structured clinical variables are routinely available in tabular form. Self-supervised learning can leverage these unlabeled tables, and recent binning-based pretexts offer a promising inductive bias, but existing objectives fix a single global quantile discretization and apply feature-agnostic supervision. We propose Adaptive Binning, a training-adaptive discretization pretext for tabular SSL that couples discretization to learning through a feature-wise coarse-to-fine curriculum. Motivated by the spectral bias of neural networks and the principles of curriculum learning, our method progressively refines discretization per feature upon plateau detection and selects representation-aware splits to jointly improve value-space concentration and representation-space coherence. A heterogeneity-aware objective unifies categorical reconstruction with ordinal supervision for numerical features, and experiments on public medical tabular datasets under unified evaluation protocols show consistent gains for linear probing and fine-tuning without dataset-specific discretization tuning. We further introduce a medical tabular SSL benchmark with standardized protocols to support reproducible progress in this underexplored domain. Our code is available at https://github.com/labhai/Adaptive-Binning.