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01.
arXiv (quant-ph) 2026-06-19

Effective Faraday interaction between light and Helium-3 nuclear spins in a multi-pass cell

arXiv:2606.20328v1 Announce Type: new Abstract: Helium-3 nuclear spins form an exceptionally stable quantum system with extremely long coherence time, offering exciting opportunities for quantum technologies. In particular, nuclear spin-squeezed states promise enhanced precision for sensing tasks and tests of new physics. A central challenge for all these applications is the realization of a controllable light-nuclear spin interface. Here we experimentally demonstrate such an interface by exploiting metastability-exchange collisions in a low-pressure helium-3 gas cell at room temperature. A radio-frequency discharge produces a small population of metastable atoms that both enables efficient optical pumping and mediates an effective Faraday interaction between the collective nuclear spin and an optical probe. We quantitatively characterize the strength of this interaction as a function of the nuclear polarization, applied magnetic field, and probe-beam parameters. Moreover, we show that using a multi-pass cell enhances this interaction by effectively increasing the optical depth. Extrapolating to a tenfold increase of the probe power used in the present experiment, we project a measurement-induced squeezing rate of 0.52 s$^{-1}$. Our results provide a practical pathway for optical access to helium-3 nuclear spins and open prospects for generating long-lived, macroscopic nuclear spin-squeezed states for quantum metrology.

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

XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

arXiv:2606.14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science. PXRD is an accessible and widely used characterization technique, yet recovering the atomic structure from diffraction data requires solving an underdetermined inverse problem due to the loss of phase information. Generative modeling can provide a prior over atomic structure and learn the mapping from PXRD patterns to crystal structures via simulated structure-spectrum pairs. We present XRDiff, a diffusion model that recovers crystal structures from PXRD given either the stoichiometry or, in a more challenging setting, the elemental constituents and total number of atoms in the unit cell. We evaluate on datasets where each stoichiometry has multiple polymorphs and all polymorphs of a given composition are held out together, ensuring that high performance reflects genuine use of the diffraction signal. XRDiff achieves strong structure recovery rates on simulated benchmarks, indicating that the model learns a spectrum-to-structure mapping precise enough to differentiate between polymorphs. To address generalization to experimental data, we compare a full-spectrum encoding against an encoding based on peak descriptors. The peak-based encoding generalizes substantially better, outperforming even a model trained on full spectra with augmentations fitted to the experimental noise distribution. These results demonstrate that representations robust to the noise and artifacts present in real-world PXRD offer a practical and scalable path toward closing the simulation-to-experiment gap, enabling zero-shot crystal structure solution from experimental PXRD with full or partial chemical composition input.

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

DeepRHP: A Hybrid Variational Autoencoder for Designing Random Heteropolymers as Protein Mimics

arXiv:2606.11651v1 Announce Type: new Abstract: Synthetic random heteropolymers (RHPs), consisting of a predefined set of monomers, offer an approach toward the design of protein-like materials. These RHPs, if designed appropriately, can mimic protein behavior and function. As such, there is a need for computational tools to efficiently guide RHP design. We bridge this gap by developing DeepRHP, a modified variational autoencoder (VAE) model under a semi-supervised framework. By equipping a classical VAE with an additional feature-based VAE, DeepRHP forces the latent space to capture structures of critical chemical features as well as individual RHP sequence patterns. In this sense, our method is versatile by allowing any relevant features to be incorporated in a hybrid manner. We demonstrate the effectiveness of DeepRHP by suggesting potential monomer compositions that stabilize membrane proteins (e.g. Aquaporin Z) in non-native environments and cross-validating our prediction with published results. The concordance between our model and true RHP function suggests strong potential in utilizing hybrid autoencoder architectures to guide RHP design for proteins and other biological compounds.

04.
arXiv (quant-ph) 2026-06-11

Tight Bounds for Quantum Phase Estimation and Related Problems

arXiv:2305.04908v3 Announce Type: replace Abstract: Phase estimation, due to Kitaev [arXiv'95], is one of the most fundamental subroutines in quantum computing. In the basic scenario, one is given black-box access to a unitary $U$, and an eigenstate $\lvert \psi \rangle$ of $U$ with unknown eigenvalue $e^{i\theta}$, and the task is to estimate the eigenphase $\theta$ within $\pm\delta$, with high probability. The cost of an algorithm for us is the number of applications of $U$ and $U^{-1}$. We tightly characterize the cost of several variants of phase estimation where we are no longer given an eigenstate, but are required to estimate the maximum eigenphase of $U$, aided by advice in the form of states (or a unitary preparing those states) which are promised to have at least a certain overlap $\gamma$ with the top eigenspace. We give algorithms and nearly matching lower bounds for all ranges of parameters. We show that a small number of copies of the advice state (or of an advice-preparing unitary) are not significantly better than having no advice at all. We also show that having lots of advice (applications of the advice-preparing unitary) does not significantly reduce cost, and neither does knowledge of the eigenbasis of $U$. We immediately obtain a lower bound on the complexity of the Unitary recurrence time problem, resolving an open question of She and Yuen~[ITCS'23]. Lastly, we study how efficiently one can reduce the error probability in the basic phase-estimation scenario. We show that a phase-estimation algorithm with precision $\delta$ and error probability $\epsilon$ has cost $\Omega\left(\frac{1}{\delta}\log\frac{1}{\epsilon}\right)$, matching an easy upper bound. This contrasts with some other scenarios in quantum computing (e.g., search) where error-probability reduction costs only a factor $O(\sqrt{\log(1/\epsilon)})$. Our lower bound uses a variant of the polynomial method with trigonometric polynomials.

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

Beyond Defensive Reporting: Machine Learning for Active Anti-Money Laundering Control in Insurance

arXiv:2606.16663v1 Announce Type: new Abstract: Money laundering through insurance claims poses a threat to insurers both through fraudulent payouts and reputational and regulatory risk. Despite this, little research has examined how such laundering can be prevented. This paper examines whether machine learning can help insurers flag suspicious claims before payout, shifting the focus from passive reporting to active prevention. Using production data from a major Norwegian insurer, we train gradient-boosted decision tree models to detect claims later reported to authorities for suspected money laundering. Because fraud and laundering may share behavioural patterns, we also examine whether insurance fraud labels can serve as an auxiliary training signal. We compare different learning setups using the Budget-Weighted Capture Rate, a metric introduced in this paper to measure how many laundering cases are captured when only a small share of claims can be manually reviewed. The results show that incorporating fraud-related investigation labels substantially improves laundering detection. The best-performing model captures nearly two-thirds of laundering cases within the top-ranked 2 to 6 percent of claims selected for investigation. To our knowledge, this is the first empirical study of machine learning for money laundering detection in insurance claims.

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

Reversible Residual Normalization Alleviates Spatio-Temporal Distribution Shift

arXiv:2604.15838v2 Announce Type: replace Abstract: Distribution shift severely degrades the performance of deep forecasting models. While this issue is well-studied for individual time series, it remains a significant challenge in the spatio-temporal domain. Effective solutions like instance normalization and its variants can mitigate temporal shifts by standardizing statistics. However, distribution shift on a graph is far more complex, involving not only the drift of individual node series but also heterogeneity across the spatial network where different nodes exhibit distinct statistical properties. To tackle this problem, we propose Reversible Residual Normalization (RRN), a novel framework that performs spatially-aware invertible transformations to address distribution shift in both spatial and temporal dimensions. Our approach integrates graph convolutional operations within invertible residual blocks, enabling adaptive normalization that respects the underlying graph structure while maintaining reversibility. By combining Center Normalization with spectral-constrained graph neural networks, our method captures and normalizes complex Spatio-Temporal relationships in a data-driven manner. The bidirectional nature of our framework allows models to learn in a normalized latent space and recover original distributional properties through inverse transformation, offering a robust and model-agnostic solution for forecasting on dynamic spatio-temporal systems.

07.
arXiv (CS.AI) 2026-06-11

Towards Responsibly Non-Compliant Machines

arXiv:2606.12147v1 Announce Type: new Abstract: We consider the problem of engineering autonomous intelligent agents that are capable to responsibly not comply with user requests. We argue that machine non-compliance comes in many different forms, and sketch the issues we should pursue on the road of accomplishing responsibly non-compliant intelligent machines. We anchor responsible non-compliance in justifications for task refusal, pathways to override the non-compliance, as well as careful tracking of security risks and liability transfers.

08.
arXiv (CS.AI) 2026-06-12

Mapping AI Programs in the U.S: A Status Report from Early 2026 and an Analysis of AI Majors and Minors

arXiv:2606.12428v1 Announce Type: cross Abstract: We present a report on the status of undergraduate Artificial Intelligence (AI) programs in the United States in Spring 2026. In so doing, we 1) describe our scraping and mapping tools, which dynamically update to track the state of AI education in the U.S., and 2) create a historic record at a time of great upheaval. The tool we developed, available at https://cicmap.ai, detects, scrapes, and displays data from more than 350 undergraduate AI programs–majors, minors, concentrations, and certificates–at 4-year universities. Our tool searched over 560 institutions to locate these programs, a sample that represents 86\% of all undergraduate Computer Science (CS) graduates in the U.S. This tool allows prospective students, guidance counselors, administrators, and faculty to easily access AI program requirements and is designed to continually update as new programs emerge. To the best of our knowledge, this survey represents the most comprehensive snapshot of the state of AI programs in the U.S. to date. With this work we offer three important contributions: 1) a record of AI programs in the U.S. at a time of great upheaval; 2) a tool to explore AI programs and their requirements; and 3) an analysis of the courses required for 66 AI majors and 87 AI minors. Our analysis of majors and minors shows great variability in the size and the requirements of these degrees, but we note two takeaways. First, not all majors require a general AI course, but if they don't, they do require a Machine Learning (ML) course. Second, while more than a third of majors require an Ethics in AI course, just under a quarter of AI minors do.

09.
arXiv (CS.AI) 2026-06-19

Confidence Calibration for Multimodal LLMs: An Empirical Study through Medical VQA

arXiv:2606.19950v1 Announce Type: cross Abstract: Multimodal Large Language Models (MLLMs) show great potential in medical tasks, but their elicited confidence often misaligns with actual accuracy, potentially leading to misdiagnosis or overlooking correct advice. This study presents the first comprehensive analysis of the relationship between accuracy and confidence in medical MLLMs. It proposes a novel method that combines Multi-Strategy Fusion-Based Interrogation (MS-FBI) with auxiliary expert LLM assessment, aiming to improve confidence calibration in Medical Visual Question Answering (VQA). Experiments demonstrate that our method reduces the Expected Calibration Error (ECE) by an average of 40\% across three Medical VQA datasets, significantly enhancing MLLMs' reliability. The findings highlight the importance of domain-specific calibration for MLLMs in healthcare, offering a more trustworthy solution for AI-assisted diagnosis.

10.
arXiv (math.PR) 2026-06-16

Atypical Decay Rates for Atypical Heights in Random Recursive Trees

arXiv:2604.20139v2 Announce Type: replace Abstract: We establish the large deviation probabilities for the height of random recursive trees, revealing polynomial upper-tail decay and stretched-exponential lower-tail decay. Remarkably, the lower tail features an atypical prefactor that grows to infinity more slowly than any $n$-fold iterated logarithm.

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

Divide, Deliberate, Decide: A Multi-Agent Framework for Fine-Grained Egocentric Action Recognition

Fine-grained action recognition in egocentric video is challenging for Vision-Language Models (VLMs): actions often differ only in small visual cues, and a single model tends to be biased toward a subset of these cues. We propose Divide, Deliberate, Decide, a fully-local, zero-shot multi-agent framework in which (i) a VLM orchestrator chunks the video and proposes a top-k candidate label list per segment, (ii) an ensemble of heterogeneous VLM specialists, drawn from different open model families, engages in a structured deliberation that includes a peer-consultation round of questions, and (iii) agent rankings are aggregated with a Borda count and the orchestrator re-ranks its own prediction in light of the specialists' evidence. The entire pipeline runs locally with no fine-tuning. Experiments show that our method positively improves zero-shot action recognition performance over the baseline, highlighting the influence of a heterogeneous deliberation step, showing that the gain stems from decorrelated model priors rather than from additional compute.

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

FreeBridge: Variational Schrödinger Bridges for Cellular Transition Dynamics

arXiv:2606.11286v1 Announce Type: cross Abstract: High-content imaging assays quantify cellular responses to chemical and genetic perturbations, yet continuous trajectories of individual cells are unobservable because cells are chemically fixed at acquisition. Perturbation modeling therefore reduces to inferring stochastic transport between control and treated populations observed only as separate marginals. While recent generative models achieve strong end-point alignment, boundary consistency does not determine intermediate evolution: multiple stochastic processes may connect identical marginals while traversing regions unsupported by observed single-cell morphologies. We introduce FreeBridge, a Schrödinger Bridge formulation for single-cell transition modeling under endpoint-only supervision. FreeBridge defines atomic states as instance-segmented single-cell representations, establishing a fixed cellular manifold, and learns stochastic transport constrained within this geometry via empirical latent support regularization. Across BBBC021, RxRx1, and JUMP, FreeBridge maintains competitive or improved endpoint fidelity and mechanism-of-action retention under a unified evaluation protocol; on BBBC021, it further reduces intermediate support violations. These findings highlight the importance of geometric grounding for biologically interpretable perturbation dynamics. Project page: https://y-research-sbu.github.io/FreeBridge/.

13.
arXiv (CS.CV) 2026-06-11

Information-Theoretic Decomposition for Multimodal Interaction Learning

Multimodal learning hinges on capturing redundant, unique, and synergistic information across modalities, which collectively constitute multimodal interactions. A critical yet underexplored challenge is that these implicit interactions vary dynamically across samples. In this work, we present the first systematic, information-theoretic analysis highlighting why learning these dynamic, sample-specific interactions is critical for effective multimodal learning. Our analysis further reveals deficits in conventional paradigms at learning these distinct interaction types: modality ensemble approaches struggle to capture synergy, while joint learning paradigms often under-utilize redundant information. This highlights the need for an approach that can adaptively learn from different interaction types on a per-sample basis. To this end, we propose Decomposition-based Multimodal Interaction Learning (DMIL), a novel paradigm that explicitly models and learns from sample-specific interactions. First, we design a variational decomposition architecture to isolate the constituent interaction components. Second, we employ a new learning strategy that leverages these explicit interaction components in a fine-tuning process to achieve comprehensive interaction learning. Extensive experiments across diverse tasks and architectures demonstrate that DMIL consistently achieves superior performance by adapting to holistic sample-specific interactions. Our framework is flexible and broadly applicable, establishing an interaction-centric paradigm for multimodal learning. The code is available at https://github.com/GeWu-Lab/DMIL.

14.
arXiv (CS.LG) 2026-06-19

Quantile of Means: A Bonus-Free Ensemble Method for Minimax Optimal Reinforcement Learning

arXiv:2606.20107v1 Announce Type: new Abstract: Optimal Reinforcement Learning (RL) algorithms typically rely on carefully constructed count-based uncertainty estimates to drive exploration. Although theoretically sound, such estimates are hard to compute in practical settings and therefore offer limited insight for designing exploration heuristics. Meanwhile, ensembling has emerged as a practical approach, but remains without theoretical justification. Building on a recent ensemble-based method for Multi-Armed Bandits, we propose a quantile-based ensemble method for finite-horizon Markov Decision Processes (MDPs). Our simple count-free approach achieves optimal variance-dependent regret bounds, providing theoretical grounding for ensemble-based exploration in RL.

15.
arXiv (quant-ph) 2026-06-17

Split-Head Quantum Generative Adversarial Network for Crystalline Material Discovery

arXiv:2606.17852v1 Announce Type: new Abstract: The discovery of novel crystalline materials is a critical challenge in computational materials science, often limited by the spatial representation limitations and mode collapse typical of classical generative models. Traditionally, developing Quantum GANs for continuous 3D space is hindered by the limited capacity of near-term hardware. To overcome this, we adapt a physics-informed "split-head" architecture right from the quantum trunk to explicitly decouple macroscopic lattice bounds from microscopic atomic coordinates, significantly maximizing resource efficiency. This study disentangles the contributions of quantum circuits from these architectural priors by evaluating a Split-Head Quantum Generative Adversarial Network against an architecture-matched classical ablation model. Evaluated on the highly constrained Mg-Mn-O system, the results reveal a highly nuanced performance dichotomy between the advanced models. The architecture-matched classical ablation model demonstrated superior thermodynamic precision. Conversely, the integration of quantum circuits in the SH-QGAN drove unparalleled structural breadth and latent space exploration, more than doubling the ablation's geometric validity and successfully generating novel, metastable candidates converging on the Mg2MnO4 stoichiometry. These findings clarify that while architectural separation of cell and atom generation drives strict thermodynamic precision, quantum feature mapping independently provides the spatial diversity necessary to overcome mode collapse. Both mechanisms offer distinct, complementary enhancements for the generative discovery of advanced materials.

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

When Probing Accuracy Saturates, Fragility Resolves: A Complementary Metric for LLM Pre-Training Analysis

Standard linear probing declares a property "encoded" when a classifier on hidden states achieves high accuracy. The protocol works well on a snapshot but breaks across pre-training: probe accuracy saturates within the first few thousand steps, leaving most of training invisible to the instrument. We introduce fragility, a complementary per-layer metric defined as the activation-noise level at which probe accuracy collapses. Fragility is sensitive to both the margin of separability and the redundancy of representation, both of which keep evolving long after accuracy plateaus. Applied to open-checkpoint language models, fragility recovers structure that accuracy alone cannot see. Moralized representations emerge along a lexical $\to$ compositional gradient: lexical moral detection first, compositional moral encoding later. Because probe accuracy on its own tracks how lexically separable a dataset is, we establish the compositional encoding directly, by showing it transfers across construction types that share no contrast tokens. A layer-depth robustness gradient develops monotonically across training while accuracy stays flat. And matched fine-tuning corpora that produce identical probing accuracy leave distinct fragility fingerprints, showing that data curation reshapes probe robustness without changing probe accuracy. In every comparison we test, where probing accuracy returns a flat answer, fragility returns a structured one.

17.
arXiv (math.PR) 2026-06-11

Persistent Homology of the Planar Wiener Sausage: Brownian Scaling and a Logarithmic Expectation Law

arXiv:2606.11248v1 Announce Type: new Abstract: We study degree-one persistent homology of the planar Wiener-sausage filtration generated by standard Brownian motion without drift. In the drifted case, regeneration along the drift direction leads to linear-in-time laws for persistent-homological observables. In the recurrent zero-drift case, this renewal structure disappears. The organizing mechanism is instead Brownian self-similarity: the persistence diagram at time $T$ is equal in law to the image of the unit-time diagram under spatial dilation by $\sqrt T$. Consequently, large-time questions on fixed radius windows are transformed into small-radius questions for the unit-time Brownian trace. Let $B$ be standard planar Brownian motion, let $K_T=B\left(\left[0,T\right]\right)$, and let $K_T^{\left(r\right)}$ be the radius-$r$ Wiener sausage. Since $K_T^{\left(r\right)}$ is connected, its first Betti number $\beta_1^T\left(r\right)$ is the number of bounded complementary components of $K_T^{\left(r\right)}$. For a bounded nonnegative Borel function $\psi$ supported in a compact interval $\left[a,b\right]\subset\left(0,\infty\right)$, we consider the smoothed Betti-curve observable $\left[r_0,r_1\right] \mathrm{\Phi}_\psi \left(T\right) = \int_{r_0}^{r_1} \beta_1^T \left( r \right) \psi \left( r \right) dr$. We prove that there exist absolute constants 0

18.
arXiv (quant-ph) 2026-06-19

Optimized Quantum States for Sensing in the Presence of Loss and Phase Noise

arXiv:2606.19649v1 Announce Type: new Abstract: Squeezed vacuum lets gravitational-wave detectors and other quantum sensors surpass the standard quantum limit, and is optimal in the loss-limited regime; phase noise breaks this optimality. Numerically optimizing the quantum Fisher information across the loss and phase-noise landscape, we identify non-Gaussian states that outperform any Gaussian state. These fall into three classes: Fock-like, cubic-phase-like, and states with discrete rotational symmetry. Limiting the average number of photons in the input state to $\bar{n}=5$, with $1-\eta = 5\%$ photon loss and 200 mrad phase noise, the non-Gaussian advantage reaches up to 2.2 dB. Furthermore, we observe that the non-Gaussian advantage can persist even when the measurement strategy is homodyne detection.

19.
arXiv (math.PR) 2026-06-19

Maximal rigidity of random measure and uniqueness pairs: stealthy processes, quasicrystals and periodicity

arXiv:2512.10686v2 Announce Type: replace Abstract: This article investigates the phenomenon of maximal rigidity in spatial processes, where perfect interpolation of the process is possible from partial information, specifically, from its restriction to a strict subdomain, often resulting in a trivial tail $\sigma$algebra. A classical example known since the 1930's is that a time series is fully determined by its values on the negative integers if its spectrum has a gap, or at least a sufficiently deep zero. We extend such results to higher dimensions and continuous settings by establishing a connection with the concept of uniqueness pairs, rooted in the uncertainty principle of harmonic analysis. We present several other manifestations of this principle, unify and strengthen seemingly unrelated results across different models: quasicrystals and stealthy processes are shown to be maximally rigid on cones, and discrete integer-valued processes are necessarily periodic when they have a simply connected spectrum. Finally, we identify a surprising class of continuous fields with seemingly standard behavior, such as linear variance and finite dependency range, that undergo a phase transition: they are perfectly interpolable on B(0, $\rho$) for $\rho$ ___ 2 $\pi$ but exhibit no rigidity for $\rho$ > 2.

20.
medRxiv (Medicine) 2026-06-17

Proteomics Uncovers Cryptic JPH2 Loss in Paediatric Dilated Cardiomyopathy

Despite recent advances in next-generation sequencing, genetic diagnostic rates for dilated cardiomyopathy (DCM) remain low. Among paediatric DCM, causes are often heritable, with a greater frequency of de novo, recessive and syndromic causes of disease. Novel diagnostic methods are therefore required to solve monogenic cases. To assess the value of proteomics as a diagnostic tool for paediatric DCM, we obtained left ventricle myocardial samples from paediatric patients undergoing heart transplantation at the Royal Children's Hospital, Melbourne. We performed genome sequencing and proteomics and leveraged this multi-omics dataset to uncover the molecular cause of disease in a gene elusive proband. The proband carried a heterozygous JPH2 frameshift variant identified on clinical exome sequencing. However, proteomic analysis showed a pronounced downregulation of JPH2, suggestive of biallelic loss-of-function. Closer inspection of the genomic data revealed a large inversion (~8.34 Mb) with a breakpoint falling within intron 5 of JPH2 that displaces the 3'UTR from the coding transcript. The two variants were confirmed to be in trans using long read DNA sequencing, consistent with a diagnosis of JPH2 autosomal recessive DCM. Finally, we applied RNA sequencing with total RNA library preparation to show that transcripts containing a 3'UTR were reduced to ~10% relative to controls. As a proof-of-principle, we present the first reported use of proteomics from explanted cardiac tissue to provide a genetic diagnosis. Our methodology has broad relevance to patients with genetically unsolved Mendelian diseases, who might undergo organ transplantation as part of clinical management.

21.
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.

22.
arXiv (CS.AI) 2026-06-18

RODS: Reward-Driven Online Data Synthesis for Multi-Turn Tool-Use Agents

arXiv:2606.19047v1 Announce Type: new Abstract: Multi-turn tool-use RL is bottlenecked by the rapid depletion of informative samples in static datasets. We observe that the gradient signal in GRPO concentrates on tasks with the highest rollout reward variance, a consequence of the Popoviciu upper bound. Consequently, samples near the agent's capability boundary – where successes and failures are roughly balanced – contribute disproportionately large policy gradients. As training progresses, this boundary continuously shifts, which gradually depletes the pool of informative samples in a static dataset. We propose RODS (Reward-driven Online Data Synthesis) to resolve this depletion. RODS closes the loop between RL training and data generation by repurposing the progress reward variance as a practical, zero-cost boundary detector that requires no extra inference beyond the rollouts already computed for training. It continuously identifies such boundary samples, synthesizes new multi-turn variants matching their structural complexity (e.g., API topology and dependency depth) via a skill-aligned resampling pipeline, and manages a dynamic replay buffer that co-evolves with the policy. Starting from 400 human seeds and maintaining an active training pool of ~800 samples, RODS achieves comparable performance to a 17K-sample offline pipeline while requiring roughly 20x fewer trajectories, and improves over fixed-data RL and environment augmentation in our controlled setting.

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

Diffusion Models for Adaptive Sequential Data Generation

arXiv:2606.06007v2 Announce Type: replace Abstract: Generating realistic synthetic sequential data is critical in real-world applications across operations research, finance, healthcare, energy systems, and scientific computing, where time-indexed observations are used for prediction, simulation, risk assessment, and data-driven decision-making. While diffusion models have achieved remarkable success in generating static data, their direct extensions to sequential settings often fail to capture temporal dependence and information structure. Designing diffusion models that can simulate sequential data in an adapted manner, and hence without anticipation of future information, therefore remains an open challenge. In this work, we propose a sequential forward-backward diffusion framework for adapted time series generation. Our approach progressively injects and removes noise along the sequence, conditioning on the previously generated history to ensure adaptiveness. A novel score-matching objective is introduced for efficient parallel training. We derive rigorous statistical guarantees under a generic framework, then establish score approximation, score estimation, and distribution estimation results with ReLU networks serving as a concrete instance. Empirically, we validate our method on synthetic data, including ARMA models and Gaussian processes, and demonstrate its effectiveness in constructing mean-variance optimal portfolios.

24.
Nature (Science) 2026-06-10

Lignin to adipic acid in a high-yield chemical and biological redox process

Viable manufacturing pathways to produce bio-based chemicals from renewable feedstocks, such as lignin derived from plant biomass, are needed to decarbonize the chemicals manufacturing sector. Converting the recalcitrant lignin polymer to valuable bioproducts remains a longstanding challenge in biorefining, with the highest reported single-product yield from lignin currently around 20 wt% (refs. 1–4). Most existing lignin depolymerization strategies target aryl–ether bond cleavage, which can produce aromatic monomers in yields of only about 30 wt%, and still as complex mixtures with C–C-linked dimers and oligomers5,6. The recalcitrance of these C–C linkages between aromatic moieties fundamentally limits single-product yields from lignin, prompting the development of strategies to efficiently cleave these C–C bonds3,7–9. Here we show how reductive processing of lignin from poplar accesses a hydrocarbon mixture of alkyl-aromatic monomers and oligomers that is privileged for oxidative conversion to monomeric aromatic carboxylic acids, comprising mostly benzoic acid and phthalic acid isomers in up to 73 wt% monomer yields, using a Co/Mn/Br catalyst. The soil bacterium Pseudomonas putida KT2440 was engineered to convert this mixture of aromatic carboxylic acids to muconolactone, a precursor to bio-based nylons, enabling final adipic acid yields up to 26 wt% (gram adipic acid per gram lignin) with a maximum theoretical yield of 57 wt%. This pairing of reductive and oxidative steps with lignin resembles processes in petrochemical refining and shows how lignin may be converted into a single, valuable bioproduct in high yields. A chemical and biological redox process that resembles processes in petrochemical refining is used to convert lignin from poplar into a single, valuable bioproduct, adipic acid, in high yields.

25.
arXiv (CS.AI) 2026-06-16

JetParticle-JEPA: An Efficient Self-Supervised Representation Learning method for Jet Tagging in High-Energy Physics

arXiv:2606.14813v1 Announce Type: cross Abstract: Jet tagging at the Large Hadron Collider increasingly relies on deep learning models trained on massive simulated datasets, leading to high computational costs and limited robustness to detector mismodeling. We introduce JetParticle-JEPA (JP-JEPA), a self-supervised Joint-Embedding Predictive Architecture that learns physically meaningful jet representations directly from continuous particle clouds without tokenization or reconstruction of raw inputs. Built on a Particle Transformer backbone, JP-JEPA predicts latent representations of masked particles while preserving fine-grained kinematic correlations. On the JetClass benchmark, JP-JEPA achieves performance comparable to fully supervised state-of-the-art methods on the full dataset, surpasses supervised baselines in low-label regimes, and significantly outperforms existing SSL approaches. On Top Quark and Quark-Gluon Tagging benchmarks, it remains on par with supervised methods. The learned representations also exhibit strong robustness to missing detector information and improved uncertainty behavior, highlighting JP-JEPA as a promising foundation-model framework for robust and data-efficient jet physics at the LHC.