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01.
arXiv (quant-ph) 2026-06-17

Unclonable Encryption in the Haar Random Oracle Model

arXiv:2603.11437v2 Announce Type: replace-cross Abstract: We construct unclonable encryption (UE) in the Haar random oracle model, where all parties have query access to $U,U^\dagger,U^*,U^T$ for a Haar random unitary $U$. Our scheme satisfies the standard notion of unclonable indistinguishability security, supports reuse of the secret key, and can encrypt arbitrary-length messages. That is, we give the first evidence that (reusable) UE, which requires computational assumptions, exists in "microcrypt", a world where one-way functions may not exist. As one of our central technical contributions, we build on the recently introduced path recording framework to prove a natural ``unitary reprogramming lemma'', which may be of independent interest.

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

Deep Doubly Debiased Longitudinal Effect Estimation with ICE G-Computation

arXiv:2602.12379v2 Announce Type: replace Abstract: Estimating longitudinal treatment effects is essential for sequential decision-making but is challenging due to treatment-confounder feedback. While Iterative Conditional Expectation (ICE) G-computation offers a principled approach, its recursive structure suffers from error propagation, corrupting the learned outcome regression models. We propose D3-Net, a framework that mitigates error propagation in ICE training and then applies a robust final correction. First, to interrupt error propagation during learning, we train the ICE sequence using Sequential Doubly Robust (SDR) pseudo-outcomes, which provide bias-corrected targets for each regression. Second, we employ a multi-task transformer with a covariate simulator head for auxiliary supervision, regularizing representation learning, and a target network to stabilize training dynamics. For the final estimate, we discard the SDR correction and instead use the uncorrected nuisance models to perform Longitudinal Targeted Minimum Loss-Based Estimation (LTMLE) on the original outcomes. This second-stage, targeted debiasing ensures robustness and optimal finite-sample properties. Comprehensive experiments demonstrate that our model, D3-Net, robustly reduces bias and variance across different horizons, counterfactuals, and time-varying confoundings, compared to existing state-of-the-art ICE-based estimators.

03.
arXiv (CS.AI) 2026-06-15

Recovering Stranded Discrimination in Knowledge Tracing: Per-Item Bias Correction via Empirical-Bayes Shrinkage

arXiv:2606.14123v1 Announce Type: cross Abstract: Deployed knowledge-tracing models are typically frozen after training, yet systematic per-item logit bias arises, from limited per-item expressivity in backbone architectures and from post-deployment shifts in item properties, degrading prediction quality. Global post-hoc calibrators such as Platt scaling, temperature scaling, and isotonic regression improve probability estimates but leave discriminative ability, as measured by AUC, unchanged. This AUC invariance is a structural consequence of monotone score-only transforms; recovering the stranded discrimination requires conditioning on item identity. We propose SLC (State-space Logit Correction), which converts binary observations to Gaussian pseudo-observations via Laplace/IRLS, applies empirical-Bayes shrinkage through a Kalman smoother, and fits an offset-Platt link. The state-space formulation also yields a detectability bound that characterizes the Bernoulli information floor, explaining why temporal tracking provides no benefit at current data densities. Across four datasets, five backbones, and three seeds, SLC improves AUC on all four datasets and NLL on three, with the advantage concentrating on sparse items. Cross-domain controls suggest that the same phenomenon can arise beyond education when the deployed backbone leaves entity-level bias.

05.
arXiv (CS.LG) 2026-06-16

Privacy from Symmetry: Orthogonally Equivariant Transformers for LLM Inference

arXiv:2606.16461v1 Announce Type: new Abstract: Running large language models locally is often impractical, pushing inference on sensitive text to third-party providers. Split inference partially mitigates this by keeping tokens on the client and sending only hidden representations, but these representations can still be recovered via nearest-neighbor search against the public embedding table. We propose an orthogonal obfuscation procedure in which the client multiplies embeddings by a secret orthogonal matrix before transmission. To enable correct inference under arbitrary rotations, we introduce ConjFormer, a transformer variant that is exactly $\mathrm{O}(d)$-equivariant via a lightweight normalization change (scalar RMSNorm) together with blockwise orthogonal conjugation of all linear weights. As a result, the server performs the full forward pass entirely in the rotated basis and never observes unrotated hidden states. Experiments on GPT-2 and Llama 3.2 1B models fine-tuned on PubMed show that orthogonal obfuscation eliminates direct cosine nearest-neighbor inversion and reduces token recovery from over 35% top-10 to at most 1.3%, while increasing perplexity by only 0.4% after fine-tuning. These results indicate that enforcing symmetry at the architectural level can provide a practical defense for privacy-preserving LLM inference without noise injection or heavy cryptographic machinery.

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

Unlocking Diffusion Hierarchies: Adaptive Timestep Selection for Zero-Shot Segmentation

Zero-shot segmentation has recently shown notable improvement by leveraging the rich visual priors in large-scale text-to-image diffusion models, such as Stable Diffusion. However, current diffusion-based methods often face limitations due to the trade-off between spatial resolution and contextual information, as well as their reliance on a single static timestep for feature extraction. To overcome these challenges, our work introduces two key advancements. First, our Contextual Similarity Maps fuse high-resolution attention maps with rich U-Net encoder features, providing both fine-grained and robust per-pixel representations. Second, we identify an emergent hierarchical semantic progression within the denoising process of various diffusion models: representations transition from part-level abstractions at earlier timesteps to object-level abstractions at later stages. Leveraging this insight, we introduce a mechanism to adaptively select the optimal timestep for each pixel. Extensive experiments demonstrate that our method consistently outperforms existing zero-shot segmentation baselines, validating the efficacy of combining contextual features with dynamic, hierarchical timestep selection.

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

Beyond Classification: A Cough Regression Benchmark for Respiratory Acoustic Foundation Models

arXiv:2606.15436v1 Announce Type: cross Abstract: Respiratory acoustic foundation models (FMs) excel at cough classification, yet their ability to predict continuous health quantities from cough audio remains largely unexplored, despite the clinical value of passive age, BMI, and disease probability estimation in settings where physical measurements are unavailable. We introduce the multi-model, multi-target cough regression benchmark evaluating five FMs (OPERA-CT, OPERA-CE, OPERA-GT, HeAR, M2D+Resp) across six targets on three datasets under subject-disjoint protocols, comparing linear, MLP-small, and full MLP regression heads. MLP-small beats the mean-predictor baseline on all tasks and linear probing in 23 of 30 model x task cases, with full MLP overfitting on small clinical data but recovering on larger sets, revealing a dataset size x head-capacity trade-off. HeAR leads within-dataset age regression on Coswara (9.12 yr MAE); its CIDRZ result is excluded from headline claims owing to possible HeAR-CIDRZ pretraining overlap. OPERA-GT is favored over OPERA-CT on age in all three datasets, with the CIDRZ margin within seed variance, extending a generative-pretraining advantage from breath to cough. HeAR and M2D+Resp reach near-full performance at N = 50 samples while OPERA models require N = 400. Cross-dataset transfer is strongly asymmetric as large diverse data generalises to small clinical populations (CoughVID to CIDRZ: -0.17 yr) but not vice versa (CIDRZ to Coswara: +2.43 yr, +26.6%).

08.
arXiv (CS.CL) 2026-06-18

Graph-ESBMC-PLC: Formal Verification of Graphical PLCopen XML Ladder Diagram Programs Using SMT-Based Model Checking

PLCopen XML defines two encoding formats for IEC 61131-3 Ladder Diagram programs: a textual encoding using elements, and a graphical encoding that represents rung logic as a directed graph of localId/refLocalId connections. ESBMC-PLC supported the textual format but parsed graphical exports from CONTROLLINO, Beremiz, and OpenPLC Editor into an empty GOTO intermediate representation, causing vacuous verification success. This paper presents Graph-ESBMC-PLC, which closes this gap with a DFS-based graphical LD resolver. The resolver traverses the connection graph from leftPowerRail to each coil, extracts rung paths as Boolean contact conjunctions, and applies a three-tier I/O inference scheme. Ordering coils by rightPowerRail connectionPointIn sequence ensures SET coils process before RESET coils, matching IEC scan-cycle semantics. The graphical-to-IR conversion leaves the ESBMC backend unchanged. Validation on 3 graphical LD programs from CONTROLLINO/OpenPLC Editor shows all produce full GOTO IR with nondeterministic inputs and rung logic, versus the empty IR previously. All 3 verify SAFE at k=2 under 70ms. The 11 textual LD benchmarks are fully preserved, with no regression. Two Beremiz examples with no LD content or unsupported timer semantics are reported as discovered limitations. Artifact at Zenodo (DantasCordeiro2026graphical, doi:10.5281/zenodo.20699856).

09.
bioRxiv (Bioinfo) 2026-06-22

Few-Shot Classification of C. elegans Developmental Stages via Explainable Hierarchical Hyperbolic Graph Embeddings

Automated, accurate, and fast developmental-stage classification of C. elegans from microscopy-based morphological images is essential for aging research, drug screening, and disease modeling. However, it remains challenging due to morphological similarities between stages and the limited annotated data. In this work, we propose HyperDev, a hyperbolic few-shot learning framework that addresses these limitations by directly encoding developmental hierarchies in the embedding space, unlike conventional Euclidean approaches that treat stages as independent classes. HyperDev uses Poincare ball geometry, combined with a biologically informed developmental prior, to naturally represent stage relationships. We introduce our selfcurated C. elegans dataset spanning seven developmental stages (Egg, L1-L4, Adult, Dauer) with extreme class imbalance (6-8 samples per minority class). HyperDev achieves competitive classification accuracy (76.9-88.3%) while providing intrinsic explainability across nine 7-way few-shot evaluation settings. The learned embeddings exhibited strong biological alignment (Pearson r = 0.669, p < 0.001), while significantly outperforming ProtoNet (r = 0.187), MatchingNet (r = 0.235), and RelationNet (r = 0.464). These results establish hyperbolic geometry as a principled approach to explainable few-shot learning in biological imaging, where understanding learned representations is as critical as predictive performance. Clinical Relevance–By enabling explainable, data-efficient developmental staging from scarce samples, HyperDev supports improved phenotype quantification for aging research, disease modeling, and drug screening. Index Terms–Hyperbolic learning, few-shot classification, developmental staging, Caenorhabditis elegans, interpretability, explainability.

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

Contrastive Learning for Seismic Horizon Tracking with Domain-Specific Priors

Unsupervised 3D seismic horizon tracking faces a key limitation: signal-based propagators provide accurate trace-level alignment but often fail near faults, whereas texture-driven deep models are more robust to discontinuities, typically at the cost of labeled data requirements and reduced trace-level precision. We propose a self-supervised fusion of both paradigms in which signal-derived local horizon correspondences act as domain-specific priors to train a texture-based deep learning model. Specifically, we estimate reliable trace-to-trace flows from reflector slopes and use them to form positive pairs in a contrastive objective, while restricting training to high-confidence neighborhoods, optionally augmented with a fault mask. The objective is not to infer ambiguous correspondences close to discontinuities, but to preserve horizon identity across them. As a result, the network learns voxel-wise embeddings that preserve local signal continuity while enabling horizon propagation beyond discontinuities through similarity search. Experiments on the public F3 dataset and a faulted synthetic dataset achieve lower mean absolute error (MAE) than unsupervised baselines and competitive performance against a semi-supervised method using a single labeled slice.

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

Generalizing Beyond Suboptimality: Offline Reinforcement Learning Learns Effective Scheduling through Random Solutions

arXiv:2509.10303v2 Announce Type: replace-cross Abstract: Online reinforcement learning (RL) approaches have demonstrated strong performance on Job Shop Scheduling (JSP) and Flexible JSP (FJSP) problems by learning scheduling policies through direct interaction with simulated environments. However, these methods often require extensive training interactions, limiting their sample efficiency and practical applicability. Motivated by this challenge, we introduce Conservative Discrete Quantile Actor-Critic (CDQAC), an offline RL algorithm that learns effective scheduling policies directly from static, suboptimal datasets. CDQAC couples a quantile-based critic with delayed policy updates to estimate the return distribution of machine-operation pairs. Extensive experiments on JSP and FJSP benchmarks demonstrate that CDQAC consistently outperforms the data-generating heuristics, surpasses state-of-the-art offline and online RL baselines, and is highly sample efficient, requiring only 1 to 5% of the original dataset to learn high-quality policies. Our analysis suggests that, in scheduling, offline RL performance is governed mainly by state-action coverage rather than the quality of individual trajectories. Scheduling couples a dense reward aligned with the makespan objective with equal-length trajectories across heuristics, enabling effective learning from a broad range of behaviors. Consistent with this observation, datasets generated by a simple random heuristic with broader coverage let it outperform policies trained on datasets produced by stronger heuristics such as Genetic Algorithms.

14.
arXiv (CS.CV) 2026-06-11

ERN-Net : Evolving Reason Node-Net for Document Binarization

This paper presents ERN-Net, an Evolving Reason Node-Net for efficient document image binarization. ERN-Net enhances degradation-sensitive regions, such as faint strokes, broken characters, and noisy backgrounds, through evolving reason nodes and multi-scale reasoning. We further compare ResNet-101, ConvNeXt-Tiny, and ConvNeXt-Base, and find that ConvNeXt-Tiny provides the best practical trade-off between accuracy and memory usage. In addition, DIBCO-based pretraining improves binarization performance without increasing model memory consumption, requiring only about 1.5 additional training hours. Experiments on DIBCO-style benchmarks show that ERN-Net is effective under low-data and low-memory settings.

15.
Science (Express) 2026-06-11

Chemically induced skin tumors arise from long-lived stem cells of the upper hair follicle | Science

Authors: Unknown Author

The identification of the cancer cell of origin is a fundamental question in cancer biology. We used fluorescent lineage tracing of independent mouse skin stem cell populations, single cell transcriptomics, and Duplex sequencing, to identify the origin of chemically induced skin tumors. Tumors arose predominantly from Lgr6+ and / or Lrig1+ stem cells of the upper hair follicle, but only very rarely from the Lgr5 + and Krt19 + hair follicle bulge. Lgr6 + stem cells initiated by dimethylbenzanthracene responded to tumor promoter treatment resulting in clonal expansion of initiated cells carrying the canonical Hras Q61L mutation. Spontaneous mutations in Kras also clonally expanded, but did not generate tumors unless the Hras gene was deleted, thus revealing a competitive interaction between Hras and Kras pathways that influences clonal selection.

16.
arXiv (math.PR) 2026-06-18

A Stochastic ISCS Markov Model for Fake News Propagation

Authors:

arXiv:2606.18282v1 Announce Type: cross Abstract: This paper studies the propagation of fake news through a stochastic rumor spreading model based on Markov chains. Inspired by classical epidemiological SIR models, we consider a generalization of the Daley-Kendall framework for rumours that incorporates fact-checkers, following the Ignorant/Spreader/Checker/Stifler model introduced in Piqueira (2020). The model analyzes the influence of checkers on fake news dynamics. Numerical simulations are used to illustrate the behavior of the system and the impact of fact-checkers.

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

GD$^2$PO: Mitigating Multi-Reward Conflicts via Group-Dynamic reward-Decoupled Policy Optimization

arXiv:2606.16771v1 Announce Type: new Abstract: As LLMs advance, post-training reinforcement learning (RL) increasingly relies on multi-dimensional rewards to cultivate comprehensive capabilities. This shift demands new algorithms capable of optimizing diverse and potentially competing objectives simultaneously. To address this, existing methods such as Group reward-Decoupled Policy Optimization (GDPO) decompose the overall score into independent reward groups, then compute the RL loss separately within each group. However, this strategy still encounters multi-reward conflicts: a single rollout can yield positive advantages on certain reward dimensions but negative ones on others, causing opposing signals to cancel each other out during aggregation, further hindering RL training efficiency. Inspired by Dynamic sAmpling Policy Optimization (DAPO), which improves RL training efficiency by filtering out ineffective rollouts with near-zero advantages, we propose Group-Dynamic reward-Decoupled Policy Optimization (GD$^2$PO). Specifically, GD$^2$PO employs a conflict-aware filtering mechanism to mask out rollouts suffering from severe reward-wise disagreement. By preventing conflicting signals from canceling each other out, this masking strategy preserves and enhances the magnitude of effective RL advantages, thereby significantly accelerating learning efficiency. Furthermore, we introduce query-level reweighting to dynamically adjust the update intensity of each query based on its overall reward consensus. Experiments on various multi-reward scenarios, including tool calling and human preference alignment, demonstrate that GD$^2$PO consistently and significantly outperforms existing baselines. The code is available at https://github.com/Qwen-Applications/GD2PO.

18.
arXiv (CS.LG) 2026-06-15

Graph Structured Combinatorial Semi-Bandit with Nonlinear Reward Associations through Separable Signals

arXiv:2606.14650v1 Announce Type: new Abstract: The identification of optimal structures within vast arrays of interconnected data necessitates significant sampling- and computational effort. Learning and leveraging underlying signal dependencies can improve efficiency and predictive capabilities considerably, but the ubiquity of nonlinear statistical relations amplifies the complexity of such undertakings. In this paper, we develop novel generic and adaptive strategies equipped with routines for graph-based causal reward modeling, analytic reproducing kernel methods, and Taylor approximation of functional processes. We establish theoretical performance guarantees sublinear in time and linear in data volume over time. Our analyses cover robustness to a multitude of uncertainties arising from noise interference, gradual model convergence, and solution space mismatch. The framework's general appeal is substantiated by a minimalistic set of conditions or reliance on prior estimates, while various outlined modifications address specific or extended settings. To demonstrate practical effectiveness, we conduct numerical experiments using both benchmarked synthetic and real-world transportation datasets.

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

Token-Level Entropy Reveals Demographic Disparities in Language Models

We ask whether demographic identity, signaled by a name alone, systematically reshapes the generative distribution of a language model. Measuring full-vocabulary Shannon entropy at temperature zero across six open-weight base models and 5,760 implicit sentence-completion prompts (e.g., "Tanisha walked into the office on a Monday morning and"), we find that Black-associated names produce higher first-token entropy than White-associated names across all six architectures - opposite to the output-level homogeneity bias documented under explicit demographic prompting (Lee et al., 2024) - and Black-associated names always produce greater entropy above identity-neutral baselines than White-associated names ($\Delta\Delta > 0$ in all six models). Women-associated names co-occur with lower first-token entropy (DL-pooled $\hat\beta = -0.041, p = .019$) and more homogeneous outputs ($\hat\alpha = +0.024, p < .001$) than men-associated names - a pattern convergent with homogeneity bias; race and gender effects are additive. Instruction tuning does not attenuate the race gap (matched-format DL-pooled $\hat{\beta}=+0.153$). Running the same templates with explicit group labels instead of names yields null race effects in 10 of 12 models where implicit probing is significant - establishing that probing methodology is a primary determinant of which distributional structure is recovered.

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

Unintended Effects of Geographic Conditioning in Large Language Models

Modern conversational AI systems frequently rely on user metadata to localize responses, yet the unintended regional biases introduced by this hidden context remain poorly understood. In this work, we evaluate location leakage: the phenomenon where a model generates geographic references despite receiving a geographically neutral user prompt. Across both creative writing and open-ended Q&A prompts, even state-of-the-art LLMs systematically favor region-specific outputs when exposed to location metadata, with leakage spiking by up to 793 times above baseline (e.g., from 0.04% to 31.7% for Llama 3.1-8B, and 21.3% and 8.8% for Qwen3-8B and Claude Sonnet 4.6, respectively). Our analysis further shows a novel structural conditioning effect: replacing the injected location with the placeholder "Unknown" still elevates leakage by up to 72 times above baseline, demonstrating that the user profile frame itself, independent of any geographic content, acts as a generative conditioning signal.

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

Anytime-Valid Confirmation of Label-Shift Corrections

Authors:

arXiv:2606.14028v1 Announce Type: cross Abstract: In small-batch scientific deployments, labeled target outcomes may be too scarce for reliable shift estimation even when unlabeled target inputs are available. We address the complementary setting where the practitioner has a pre-specified label-shift correction from domain knowledge and asks whether incoming labeled outcomes support it. We show that the per-observation likelihood ratio between a label-shift-corrected predictive and the source predictive is a conditional e-value, so its running product is a nonnegative martingale and Ville's inequality yields an anytime-valid confirmation rule. The log martingale equals the cumulative negative log-predictive density (NLPD) gap between the source and the corrected predictive, converting routine model monitoring into a formal sequential test. Rejection means the incoming data support the posited correction relative to the source predictive, but it is not a precise estimate of the degree of shift. Closed forms are available for GP sources with Gaussian label-shift ratios. GP regression simulations validate Type I control, finite-sample power, miscalibration sensitivity, and the small-batch advantage of a reliable prior over label-based re-estimation.

22.
arXiv (CS.CL) 2026-06-11

Semantic Grading of Written Answers in Low-Resource Language Bangla Using a Fine-Tuned Lightweight Language Model

Bangla is among the world's most widely spoken languages, yet it remains underserved in educational NLP research. In many remote and rural regions, access to qualified subject teachers is limited, and written answers are consequently graded largely by hand, restricting timely and consistent feedback. Automatic assessment is challenging because semantically correct responses can vary substantially in surface form. We present a bilingual (Bangla-English) evaluation system designed for low-resource educational settings that prioritizes semantic correctness over lexical overlap. Our approach fine-tunes a lightweight language model to grade each response using the question, reference answer, and student answer, producing a numeric score and concise, context-grounded feedback suitable for classroom deployment. We also construct a synthetic bilingual dataset to enable controlled training and evaluation. Across proprietary and open-source LLMs evaluated under a unified protocol, our QLoRA-tuned Qwen3-8B confirms consistent improvement by producing the most leakage-resistant feedback (RoRa = 0.819) in synthetic evaluation and the strongest agreement with human scores (rho = 0.936, MAE = 0.725) in a dedicated human study.

23.
Nature (Science) 2026-06-24

Immunological mechanisms of mRNA vaccines for infectious diseases

Authors:

Nucleoside-modified mRNA–lipid-nanoparticle (mRNA–LNP) vaccines confer a high level of protection against severe COVID-19 and, since their first authorization for human use in 2020, have saved millions of lives. The efficacy of this vaccine platform relies on the induction of powerful and coordinated innate and adaptive immune responses. A deep understanding of the mechanisms of action by which mRNA–LNP vaccines drive protective immunity is crucial for advancing the development of next-generation mRNA vaccines with improved immunogenicity and tolerability. A flurry of recent studies has shed light on aspects of this vaccine modality’s modus operandi. Nonetheless, key gaps in knowledge remain, including understanding how LNPs are sensed by the immune system and exert their adjuvant activity, identifying the specific signals and cellular pathways critical for eliciting protective immune responses and determining whether it is feasible to uncouple vaccine immunogenicity and reactogenicity. Here we review the known and unknown features of the immunological mechanisms of mRNA–LNP vaccines for infectious diseases. Furthermore, we discuss how the components of this vaccine platform can be modified to fine-tune immune responses against challenging pathogens for which effective vaccines do not exist or need improvement. A Review of the immunological mechanisms of mRNA–lipid-nanoparticle vaccines for infectious diseases discusses how the components of this vaccine platform can be modified to fine-tune immune responses against challenging pathogens.

24.
arXiv (quant-ph) 2026-06-11

An iterative Ising decoder for quantum error correction codes

arXiv:2606.12301v1 Announce Type: new Abstract: The Ising framework maps the decoding problem in quantum error correction onto ground-state optimization of a classical Hamiltonian, in which $X$-$Z$ error correlations enter as cross terms. Under phenomenological depolarizing noise, the exact joint formulation contains up to 8-body interactions for the toric code and 10-body for the $6.6.6$ color code. These high-order terms degrade solver convergence, inflate runtime, and raise the auxiliary spin overhead when embedding into native 2-body Ising hardware. In this work, we propose the iterative low-order decoding (ILOD) algorithm, which alternates between $X$- and $Z$-type sub-Hamiltonians, approximating cross-type correlations through Bayesian priors that reweight each type's couplings using the other type's inferred error configuration. This halves the maximum body count of interaction terms in the Hamiltonian, accelerating the solver, restoring convergence at larger code distances, and reducing the total spin count for 2-body embedding by a factor of $2.5$. For the toric code, ILOD attains a threshold of $4.73%$ versus $4.83%$ for the joint formulation, with the empirical runtime ratio scaling as $(0.81)^d$. For the $6.6.6$ color code, their thresholds agree within statistical uncertainty for small code distances, and ILOD remains convergent for larger distances where the joint formulation fails to converge despite a larger annealing budget.

25.
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.