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01.
arXiv (CS.LG) 2026-06-15

Multi-fidelity aerodynamic data fusion by autoencoder transfer learning

arXiv:2512.13069v2 Announce Type: replace Abstract: Accurate aerodynamic prediction often relies on high-fidelity simulations; however, their prohibitive computational costs severely limit their applicability in data-driven modeling. This limitation motivates the development of multi-fidelity strategies that leverage inexpensive low-fidelity information without compromising accuracy. Addressing this challenge, this work presents a multi-fidelity deep learning framework that combines autoencoder-based transfer learning with a newly developed Multi-Split Conformal Prediction (MSCP) strategy to achieve uncertainty-aware aerodynamic data fusion under extreme data scarcity. The methodology leverages abundant Low-Fidelity (LF) data to learn a compact latent physics representation, which acts as a frozen knowledge base for a decoder that is subsequently fine-tuned using scarce HF samples. Tested on surface-pressure distributions for NACA airfoils (2D) and a transonic wing (3D) databases, the model successfully corrects LF deviations and achieves high-accuracy pressure predictions using minimal HF training data. Furthermore, the MSCP framework produces robust, actionable uncertainty bands with pointwise coverage exceeding 95%. By combining extreme data efficiency with uncertainty quantification, this work offers a scalable and reliable solution for aerodynamic regression in data-scarce environments.

02.
arXiv (CS.CL) 2026-06-12

Evaluating Pluralism in LLMs through Latent Perspectives

The growing need to represent diverse perspectives has increased interest in pluralistic LLM generation. Although difficult to operationalize, identifying perspectives expressed in text would provide clear guidance on pluralistic alignment and more clearly articulate the pluralistic gap in LLM generation. While models have been shown to reduce the diversity of training data and generate homogeneously, this has been demonstrated primarily on multiple-choice questionnaires or using high-level characteristics of free-form text. In this paper, we introduce and implement a domain-agnostic multi-layered framework for unsupervised extraction of perspectives suitable for identifying the pluralistic gap in LLM-generated text. We evaluate our framework on book reviews, a highly opinionated dataset representing diverse perspectives, and compare various prompts and models. Our results show that while some models and prompting techniques come close to covering a broad spectrum of perspectives, rarer perspectives remain disproportionately underrepresented, resulting in distributions that diverge from human text.

03.
arXiv (CS.CL) 2026-06-11

Reassessing High-Performing LLMs on Polish Medical Exams: True Competence or Bias-Driven Performance?

Large language models (LLMs) in medicine are mainly evaluated using multiple-choice question answering (MCQA), which can overestimate real clinical ability due to guessing strategies and answer biases. To address these limitations, we introduce an expanded and more challenging benchmark based on Polish medical exams, adding over 15,000 questions, two new domains, and four structural modifications that reduce MCQA-specific artifacts and better test reasoning. We evaluate 21 LLMs and show that evaluation design strongly affects results. Under our harder setup, the best model (Qwen3.5-122B) drops by 28.4 and 31 pp on English and Polish exams, respectively. Despite low evidence of data contamination, standard MCQA scores do not reliably reflect true medical competence. To facilitate further research, we make our benchmark publicly available.

04.
bioRxiv (Bioinfo) 2026-06-10

SPARQ-MI leverages end-to-end spatial single-cell analysis of the tumor microenvironment

Detailed spatial analysis of the tumor micro-environment (TME) through multiplexed fluorescence imaging requires quantitative image-processing and data-analysis methods. While data-preprocessing down to segmentation of individual cells is captured by available methods, statistical analysis of single-cell features is compromised by the uneven noise distribution especially in complex tissues such as the TME, as well as by labor-intensive manual cell-type annotation and region segmentation. Here, we present SPARQ-MI (Spatial Phenotyping, Architecture Reconstruction and Quantification from Multiplexed Imaging) for streamlined spatial single-cell analysis, along with a tissue microarray PhenoCycler data-set with 37 fluorescent channels from melanoma patients under immunotherapy. We demonstrate that SPARQ-MI enables robust reconstruction of the cellular and spatial composition in this and other tissue types. Our analysis reveals associations of the cell-state and spatial location of CD8 T cells with response to immunotherapy. Overall, SPARQ-MI allows for quantitative analysis of complex fluorescence histology samples under minimal user input, and accounting for spatially uneven coverage of antibody signals, setting the stage for quantitative analysis of clinical samples.

05.
arXiv (math.PR) 2026-06-11

Arrangements of Consecutive Numbers in Mallows Permutations

arXiv:2606.12410v1 Announce Type: cross Abstract: We study the random variable that counts the number of specific arrangements of clustered consecutive numbers in permutations under the Mallows distribution. We provide an asymptotic expression for the expected value of this random variable. This result extends and tightens the previously known result by Pinsky (2022) concerning clustered consecutive numbers in Mallows permutations. Moreover, we identify a range of parameters for which the distribution of the number of arrangements of clustered consecutive numbers in Mallows permutations is close to a Poisson distribution.

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

Spin-orbit coupling by design in quantum state engineering of atomically defined quantum dots

arXiv:2606.14487v1 Announce Type: cross Abstract: Tuning spin-orbit coupling is essential in controlling both spin and charge in confined semiconductor nanostructures, yet it is rarely a truly controllable parameter. Here, we show control over the spin-orbit Hamiltonian in quantum dots and the resulting quantum states by tailoring the confinement potential with atomic-scale precision. Using scanning tunnelling microscopy and spectroscopy, we pattern individual Cs ions into designer quantum dot structures on the surface of indium antimonide, in which electrons from a two-dimensional electron gas are confined with chosen in-plane electric-field gradients. We then quantify the atomic level structure, both spatially resolving the orbital character of the electronic states and their magnetic-field evolution. We demonstrate that the level structure, including the induced zero-field splitting, can be tailored by the designed geometry of the local electric fields. These effects can be described using a Hamiltonian that allows consistent treatment of the confinement-induced spin-orbit coupling beyond the conventional Bychkov-Rashba description. This Hamiltonian is derived from a multiband k.p model and takes the energy dependence of the relevant physical parameters into account. Such precise control of spin-orbit coupling in semiconductor quantum dots is relevant to quantum and spintronic technologies.

07.
medRxiv (Medicine) 2026-06-22

Understanding and Usefulness of Effect Size and Certainty of Evidence: A Cross-sectional Survey of Evidence-Based Practice Competencies Among Registered Dietitians

Introduction: Understanding of absolute and relative estimates (i.e., effect size), and certainty of evidence corresponding to those estimates, is a fundamental evidence-based practice competency to promote informed clinical decision-making. While research has been conducted in the medical profession, there is no published research on these competencies in the nutrition and dietetics profession. Methods: Among registered dietitians, our main objectives were to assess (1) their understanding and perceived usefulness of three absolute and two relative estimate approaches to assess effect size, (2) their perceived usefulness of certainty of evidence, and (3) factors influencing their understanding and perceived usefulness. We conducted a web-based, cross-sectional survey among dietitians recruited from the Academy of Nutrition and Dietetics (United States). Participants received effect estimates based on hypothetical dietary interventions vs. usual diet for reducing myocardial infarction risk. Results: Of the 11,050 dietitians who received the survey link, 210 participated (2.0% response rate), and only completers (n=114) were included in the analysis. Participants demonstrated a similar understanding of the relative (27.6%) and absolute (27.5%) estimates, with Risk Difference (30.7% correct responses) being the best understood approach and Number Needed to Treat (24.6%) being the least. The understanding of five approaches was not different than random guessing (p>0.05). While perceived usefulness scores were similar between five approaches, they were highest when data was presented as Relative Risk [mean (SD): 4.82 (1.50)]. Dietitians rated the usefulness of certainty of evidence favorably [mean (SD): 5.07 (1.83), on a 7-point scale), and no factors were associated with correct understanding. Conclusion: Dietitians may have limited understanding of how to interpret effect sizes, a finding consistent with surveys of other health professionals. To optimize informed decision-making between dietitians and clients, dietetic programs and continuing education platforms should consider additional training on interpreting effect sizes and certainty of evidence for effect sizes.

09.
arXiv (CS.LG) 2026-06-17

Conditional Local Importance by Quantile Expectations

arXiv:2411.08821v4 Announce Type: replace-cross Abstract: Global variable importance measures are commonly used to interpret the results of machine learning models. Local variable importance techniques assess how variables contribute to individual observations. Current, popular methods, including LIME and SHAP, provide useful measures of feature contribution in the prediction space, while leaving opportunities for improved characterization of local structure in the model loss space. Additionally, they are not natively adapted for multi-class classification problems. We propose a new model-agnostic method for calculating local variable importance, CLIQUE, that highlights locally dependent relationships, provides improved stability over permutation-based methods, and can be directly applied to multi-class classification problems. Simulated and real-world examples show that CLIQUE emphasizes locally dependent information, captures interaction behavior beyond what can be evaluated by correlations, and assigns zero importance in regions where the response is invariant to changes in variables.

10.
arXiv (CS.CL) 2026-06-19

From Construction to Injection: Edit-Based Fingerprints for Large Language Models

Reliable model fingerprints are essential for protecting large language models (LLMs) against unauthorized redistribution and commercial misuse. In black-box deployment, verification is hindered by defensive filtering of suspected fingerprint queries, as well as by downstream model modifications that may weaken embedded ownership evidence. These risks require fingerprints to be robust in both construction and injection. For construction, prior paradigms face an imperceptibility trade-off: natural-language fingerprints may be accidentally activated, whereas garbled fingerprints are statistically exposed and easier to filter. For injection, existing methods struggle to preserve persistent trigger–target behaviors under model modification. We propose an end-to-end injected fingerprinting framework to address these challenges. Code-mixing Fingerprints (CF) use lowest-perplexity code-mixing under a high-complexity constraint to mitigate this two-sided imperceptibility trade-off. Multi-Candidate Editing (MCEdit) constructs structurally redundant, margin-separated trigger–target mappings to enable graceful degradation under model modification. Extensive evaluations on imperceptibility, detectability, and harmlessness demonstrate robust ownership verification with negligible impact on utility.

11.
arXiv (CS.LG) 2026-06-17

Tacit Coordination of Large Language Models

arXiv:2601.22184v2 Announce Type: replace-cross Abstract: Large Language Models (LLMs) are increasingly deployed in multi-agent settings that require coordination without communication, from human-AI interaction to safety-critical scenarios. Humans often overcome the absence of communication through focal points: salient solutions that naturally stand out to all participants. We present the first large-scale evaluation of how, when, and why focal points emerge in LLMs, comparing their behaviour with humans across cooperative and competitive games, including realistic search and rescue scenarios, demonstrating when focal points enable effective coordination. Across more than 20 open- and closed-source models, we find that LLMs exhibit a remarkable ability to coordinate without communication, often matching or outperforming humans. However, the same models consistently fail in tasks requiring numerical common sense or culturally nuanced notions of salience. We additionally evaluate simple learning-free strategies that substantially improve coordination both among LLMs and between humans and LLMs. Our results reveal striking coordination capabilities, as well as social limitations in modern LLMs, and offer new insight into the latent notions of salience encoded within them. Our findings caution against assuming that LLMs share humans' cultural and perceptual substrate when deployed in coordination settings.

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

LVLMs and Humans Ground Differently in Referential Communication

For generative AI agents to partner effectively with human users, the ability to accurately predict human intent is critical. But this ability to collaborate remains limited by a critical deficit: an inability to model common ground. We present a referential communication experiment with a factorial design involving director-matcher pairs (human-human, human-AI, AI-human, and AI-AI) that interact with multiple turns in repeated rounds to match pictures of objects not associated with any obvious lexicalized labels. We show that LVLMs cannot interactively generate and resolve referring expressions in a way that enables smooth communication, a crucial skill that underlies human language use. We release our corpus of 356 dialogues (89 pairs over 4 rounds each) along with the online pipeline for data collection and the tools for analyzing accuracy, efficiency, and lexical overlap.

13.
arXiv (CS.AI) 2026-06-18

Towards Understanding What State Space Models Learn About Code

arXiv:2602.06774v2 Announce Type: replace Abstract: State Space Models (SSMs) have emerged as an efficient alternative to the Transformer architecture. Prior work shows that, when trained under comparable conditions, SSMs can match or surpass Transformers on code understanding tasks. However, their internal mechanisms remain a black box. We present the first systematic analysis of what SSM-based code models learn along with the direct comparison between SSM and Transformer models in this domain. Our analysis shows that SSMs capture syntactic and semantic structure more effectively than Transformers during pretraining but forgets certain relations during fine-tuning on some tasks. To investigate this behavior, we introduce SSM-Interpret, a frequency-domain framework that exposes a spectral shift toward short-range dependencies during fine-tuning. Guided by these findings, we propose architectural modifications that significantly improve the performance of SSM-based code model by upto +6 MRR on NLCodeSearch. This demonstrates that our analysis not only explains model behavior but also leads directly to better designs.

14.
Nature Medicine 2026-06-11

Clinical Profile and Genomic Characterization of the 2026 Bundibugyo Virus Index Case in Uganda

Bundibugyo virus disease (BVD) remains a high-consequence threat in Eastern and Central Africa, where cross-border mobility, nonspecific early symptoms, and delayed recognition can obscure transmission. In this case report, we describe Uganda’s 2026 BVD index case: a male patient who traveled from the Democratic Republic of the Congo to Uganda and was admitted to a private hospital in Kampala on 11 May 2026 after more than two weeks of vomiting and diarrhea, with epigastric pain, weakness, and hiccups. He deteriorated rapidly, developing acute kidney injury, pulmonary edema, hepatic dysfunction, hypoxemia, delirium, atrial flutter, possible disseminated intravascular coagulation, and multiorgan failure, and died on 14 May. A posthumous EDTA whole-blood specimen tested at the Central Emergency Response and Surveillance Laboratory was positive for orthoebolavirus RNA and confirmed as Bundibugyo virus (BDBV) by RT-qPCR. Sequencing achieved 99% genome coverage at ≥100× depth. The 2026 BDBV genome formed a distinct lineage approximately equidistant from the 2007–2008 Butalya and 2012 Isiro variants, differing by 216–227 nucleotides (~1.2% sequence divergence). Here, we demonstrate the value of fatality surveillance, private-sector surveillance, diagnostic optimization through national specimen referral, and rapid molecular-genomic diagnostics for early detection, transmission chain interruption, and public health response coordination.

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

Reaffirming a Challenge to Bohmian Mechanics

arXiv:2509.06584v4 Announce Type: replace Abstract: In our recent work, we reported the first measurement of the speed of tunnelling particles using a coupled waveguide system. The measured speed is operationally defined through a comparison of two orthogonal motions in a coupled waveguide system, is compatible with the standard definition of dwell time and with the Büttiker-Landauer tunnelling time, and does not presuppose a trajectory picture. Here we respond to objections raised in comments, referee reports, preprints, and articles. We distinguish two questions that are often conflated: whether Bohmian mechanics reproduces the measured density, and whether the standard guiding equation assigns the correct state of motion to the particles. The first point follows under the usual quantum equilibrium assumptions. The second is a separate physical assumption, since the standard guiding equation does not follow from the Schrödinger equation alone. We argue that, in the evanescent regime, the state of motion assigned by the standard guiding equation is in disagreement with the measured speed. To make the distinction explicit, we also present a bidirectional Bohmian model that reproduces the same stationary density while assigning finite speeds compatible with the speed inferred in the evanescent regime.

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

Authorship Attribution in Multilingual Machine-Generated Texts

As Large Language Models (LLMs) have reached human-like fluency and coherence, distinguishing machine-generated text (MGT) from human-written content becomes increasingly difficult. While early efforts in MGT detection have focused on binary classification, the growing landscape and diversity of LLMs require a more fine-grained yet challenging authorship attribution (AA), i.e., being able to identify the precise generator (LLM or human) behind a text. However, AA remains nowadays confined to a monolingual setting, with English being the most investigated one, overlooking the multilingual nature and usage of modern LLMs. In this work, we introduce the problem of Multilingual Authorship Attribution, which involves attributing texts to human or multiple LLM generators across diverse languages. Focusing on 18 languages – covering multiple families and writing scripts – and 8 generators (7 LLMs and the human-authored class), we investigate the multilingual suitability of monolingual AA methods in terms of their cross-lingual transferability, and the impact of generators on attribution performance. Our results reveal that while certain monolingual AA methods can be adapted to multilingual settings, significant limitations and challenges remain, particularly in transferring across diverse language families, underscoring the complexity of multilingual AA and the need for more robust approaches to better match real-world scenarios.

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

TechRAG: Evidence-Gated Multimodal Agentic RAG for Technical Literature Reasoning

arXiv:2606.01613v2 Announce Type: replace-cross Abstract: This paper presents an agentic multimodal retrieval-augmented generation (RAG) framework for domain-specific literature reasoning, instantiated on a curated corpus of several thousand papers in intelligent tires, vehicle dynamics, vehicle control, sensing, estimation, and machine learning. Unlike conventional single-pass RAG systems, the proposed architecture uses an autonomous, evidence-gated pipeline that classifies query intent, generates separate text and visual query rewrites, performs hybrid text retrieval with FAISS and BM25 followed by cross-encoder reranking, expands evidence through graph-guided chunk traversal over a Neo4j knowledge graph, and retrieves visual document evidence using ColSmol late-interaction embeddings with MUVERA fixed-dimensional encoding, approximate nearest-neighbor search, and MaxSim reranking. The framework scores evidence sufficiency using a 100-point rubric with hybrid rule-based/LLM review, retries retrieval through drift-guarded reformulation, searches external academic databases through optimize–search–vet loops, merges and deduplicates multimodal evidence, verifies citation integrity, and generates cited answers through Planner, Researcher, Writer, and Critic agents with self-correcting revision. Key contributions include: (i) a scalable multimodal retrieval architecture combining text, graph, and visual evidence over 40,000 document pages; (ii) an interpretable evidence sufficiency and retry mechanism; (iii) a multi-agent generation pipeline with evidence mapping and critic-driven revision; (iv) a domain knowledge graph with LLM-based entity extraction, OpenAlex author validation, and intra-corpus citation resolution; and (v) a route-dependent external search architecture for targeted literature expansion. The result is a practical, evidence-gated, multimodal agentic RAG architecture for technical reasoning over specialized research corpora.

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

Measuring Semantic Progress in Multi-turn Dialogue via Information Gain

Evaluating multi-turn dialogue is challenging because quality emerges across turns rather than within individual responses. We focus on a key dimension of information-seeking dialogue: semantic progress, defined as the accumulation of new, question-relevant, and non-redundant information over the course of a conversation. We formalize semantic progress as question-conditioned uncertainty reduction and introduce an information-theoretic metric that approximates it in embedding space. Our main estimator uses a tractable Gaussian formulation with closed-form updates, while a complementary maximum-entropy argument shows why log-determinant structure arises more broadly when only second-order embedding information is retained. This formulation yields desirable theoretical properties, including monotonicity, additive decomposition of total information gain across turns, and diminishing returns for redundant evidence. Unlike LLM-as-a-judge approaches, our metric requires no autoregressive inference at evaluation time and is fully reproducible for a fixed embedding model. Experiments on MT-Bench, Chatbot Arena, and UltraFeedback show that the proposed metric achieves competitive agreement with human judgments despite targeting only semantic progress, with improved alignment on MT-Bench and UltraFeedback compared to several LLM-based judges. Notably, the method remains effective with lightweight embedding models under CPU-only execution, indicating that semantic progress can be captured without reliance on large model capacity.

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

DRA-GRPO: Your GRPO Needs to Know Diverse Reasoning Paths for Mathematical Reasoning

Post-training LLMs with Reinforcement Learning, specifically Group Relative Policy Optimization (GRPO), has emerged as a paradigm for enhancing mathematical reasoning. However, standard GRPO relies on scalar correctness rewards that are often non-injective with respect to semantic content: distinct reasoning paths receive identical rewards. This leads to a Diversity-Quality Inconsistency, where the policy collapses into a narrow set of dominant modes while ignoring equally valid but structurally novel strategies. To bridge this gap, we propose Diversity-aware Reward Adjustment (DRA), a theoretically grounded framework that calibrates the reward signal using the semantic density of sampled groups. By leveraging Submodular Mutual Information (SMI), DRA implements an Inverse Propensity Scoring (IPS) mechanism that effectively de-biases the gradient estimation. This creates a repulsive force against redundancy, driving the policy to achieve better coverage of the high-reward landscape. Our method is plug-and-play and integrates seamlessly with GRPO variants. Empirical evaluations on five math benchmarks demonstrate that DRA-GRPO consistently outperforms strong baselines, achieving an average accuracy of 58.2% on DeepSeek-R1-Distill-Qwen-1.5B with only 7,000 training samples and $55 cost, highlighting the critical role of diversity calibration in data-efficient alignment. The code is available at https://github.com/xiwenc1/DRA-GRPO.

20.
arXiv (quant-ph) 2026-06-11

Fermions are fundamentally more nonlocal than Bosons

arXiv:2606.12363v1 Announce Type: new Abstract: Bell's theorem shows that entangled quantum particles can exhibit correlations that classical particles cannot reproduce without an additional nonlocal resource, such as communication. In this sense, quantum particles are fundamentally more nonlocal than classical ones, and entanglement becomes unavoidable in physics. Here we prove the analogous result within quantum theory itself: indistinguishable fermions transmitted through a quantum network can generate correlations that distinguishable particles or indistinguishable bosons cannot reproduce without additional communication. In the same sense, fermions are fundamentally more nonlocal than bosons or distinguishable particles, motivating fermionic anticommutation and indistinguishability as unavoidable operational resources. Our result further implies that fermions can strictly surpass all qubit-based protocols for certain distributed computing tasks, demonstrating that a complete understanding of information processing requires going beyond qubits to fermionic information carriers - febits.

21.
arXiv (CS.CV) 2026-06-16

JoyAI-VL-Interaction: Real-Time Vision-Language Interaction Intelligence

Many moments in the real world do not wait for a user to ask. A fire starts on a security monitor, an expression flickers across a video call, or a product a viewer wants flashes by in a livestream. Yet today's large models remain mostly turn-based by design: they answer only when addressed, and even video-call apps that appear interactive still operate as question-answer systems, reacting only when polled or prompted. We argue for a different paradigm: a model that is present in the world like a person. It continuously watches what is happening now, decides on its own whether to speak or stay silent, interacts in real time, and delegates to a background model when the problem is hard. To advance interaction models and their adoption across domains, we make two fully open-sourced contributions. First, we release JoyAI-VL-Interaction, an 8B-scale, vision-first VL-interaction model. The model makes the response decision internally, choosing each second to stay silent, respond, or delegate to a background model, and it excels at vision-triggered responsiveness and time awareness. We pair it with a transferable training recipe, from which capabilities we never trained for emerge, such as guiding a shopper through changing app screens or improvising a lecture from a slide deck. Second, we release a complete, deployable system built around that model. The system streams any ongoing video into the model, making it genuinely present in the world. All other components are pluggable, including ASR/TTS modules, memory, visualization UI, and a background brain that can connect to any API or agent. Across six real-world scenarios, human raters prefer JoyAI-VL-Interaction over the in-app video-call assistants of Doubao and Gemini by a wide margin. To our knowledge, this is the first open, vision-driven interaction model released together with its training recipe, data, and complete deployable system.

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

Influcoder: Distilling Decoders' Gradient Influence Rankings into an Encoder for Data Attribution

With the growth of LLMs' (Large Language Models) capabilities, there has been an increasing push to curate high quality datasets by filtering samples in the training data. In general, Data Attribution (DA) methods aim to estimate how individual samples in a training dataset can precondition a model to generate certain outputs. As an example, one might be interested in which samples in the data could be the source of toxic behavior after training the LLM. Many methods quantify this conditioning through the paradigm of influence functions. While methods of this family are effective in its function, they lack the necessary processing speed and storage compactness to be practically implemented on large datasets. We propose a method, Influcoder, as a quick and cost-effective approach to influence-based Data Attribution at scale.

23.
arXiv (CS.CL) 2026-06-12

SupraBench: A Benchmark for Supramolecular Chemistry

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

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

Reverse Flow Matching: A Unified Framework for Online Reinforcement Learning with Diffusion and Flow Policies

arXiv:2601.08136v2 Announce Type: replace Abstract: Diffusion and flow policies are gaining prominence in online reinforcement learning (RL) due to their expressive power, yet training them efficiently remains a critical challenge. A fundamental difficulty that distinguishes online RL from standard generative modeling is the lack of direct samples from the target Boltzmann distribution defined by the Q-function. To address this, two seemingly distinct families of methods have been proposed for diffusion policies: a noise-expectation family, which uses a weighted average of noise as the training target, and a gradient-expectation family, which employs a weighted average of Q-function gradients. However, it remains unclear how these objectives are formally related, or whether they can be synthesized into a more general formulation. In this paper, we propose a unified framework, reverse flow matching (RFM), which rigorously addresses the problem of training diffusion and flow models without direct target samples. By adopting a reverse inferential perspective, we formulate the training target as a posterior mean estimation problem given an intermediate noisy sample. Crucially, we introduce Langevin Stein operators to construct zero-mean control variates, deriving a general class of estimators that share the same expectation. We show that existing noise-expectation and gradient-expectation methods are simply two specific instances within this broader class. This unified view yields two key advancements: it extends the capability of targeting Boltzmann distributions from diffusion to flow policies, and it enables the principled combination of Q-value and Q-gradient information to form an effective estimator, thereby improving training efficiency and stability. We instantiate RFM to train a flow policy in online RL and demonstrate improved performance on continuous-control benchmarks compared to diffusion policy baselines.

25.
arXiv (quant-ph) 2026-06-15

Quantum Simulation of Spin-Dependent Electron Transfer in a Synthetic Chiral Lattice with a Trapped Ion

arXiv:2606.13930v1 Announce Type: new Abstract: Electron transfer through chiral structures can exhibit spin asymmetry, known as the chiral-induced spin selectivity effect, whose microscopic origin remains an open question. While path-interference within the chiral moiety has been proposed as a key mechanism, its experimental validation requires precise and versatile tunability of system parameters. Here we implement a programmable quantum simulation of spin-dependent electron transfer in a donor–chiral-bridge–acceptor model using a trapped ion. The bridge is encoded in internal states of the ion with tunable nearest- and next-nearest-neighbor couplings, while donor and acceptor states are coupled via a spectator bosonic motional mode. We observe spin-dependent interference within the bridge, and further reveal spin-dependence in donor-to-acceptor transfer dynamics, controlled by amplitude and phase of the coupling parameter. Our results identify interference among spin-dependent pathways as a microscopic origin of spin-dependent transfer, and open a route toward quantum simulations of complex chiral lattices with multi-level and bosonic degrees of freedom.