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01.
arXiv (CS.LG) 2026-06-17

Monotonic Kolmogorov-Arnold Networks: A Theoretical and Empirical Study of Monotonicity as an Inductive Bias

arXiv:2606.17886v1 Announce Type: new Abstract: Monotonicity has been a long-running architectural inductive bias for neural networks, motivated by tabular, scientific, and economic settings where outputs are known to respond monotonically to certain inputs. Existing approaches are MLP- or flow-based and lack per-edge functional transparency; the only Kolmogorov–Arnold Network (KAN) variant with monotonicity, MonoKAN, enforces the constraint only on a restricted parameter subset and requires a projection-style training procedure. We close this gap with MKAN, a KAN with hard monotonicity guaranteed for all parameter values via exponential reparameterization of B-spline coefficients, positive edge weights, and a monotone base activation. Training reduces to standard unconstrained gradient descent. Our headline theoretical contribution is a representation-cost theorem: any $C^K, K >0$ feature extractor inducing a ball-shaped semantic-neighborhood partition admits a monotone realization of the equivalent neighborhood structure at $N' = N^* + k \le 2N^*$, where $k$ is the number of non-monotone coordinates of the original. The bound is architecture-agnostic and gives a principled sizing rule for monotone encoders. Empirically, MKAN is competitive with state-of-the-art monotone NNs on the SMM/ICML-2024 benchmark while being the only method that combines hard unconstrained monotonicity with KAN's per-edge functional transparency; the $2N^*$ prediction is validated in a self-supervised feature-size sweep on four real datasets, and on a controlled monotone-generative dataset MKAN recovers ground-truth factors with substantially higher Spearman alignment than KAN, MLP, and linear baselines.

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

INDEQS: Informed Neural controlled Differential EQuationS

arXiv:2606.19138v1 Announce Type: new Abstract: Neural Controlled Differential Equations (NCDE) provide a powerful continuous-time framework for forecasting time series, but standard graph-based extensions typically learn spatial structure purely from data, even in settings where a directed graph structure is known a priori. We introduce Informed Neural controlled Differential EQuationS (INDEQS), a graph-based NCDE forecasting method that incorporates prior knowledge of a directed graph at distinct architectural positions. INDEQS separates inner mixing of hidden states across graph nodes from outer mixing between vector field and control, and offers both a lightweight graph-constrained variant and a more expressive variant, learning additional graph connections from data via adaptive graph convolutions. To systematically study when graph informedness is beneficial in forecasting, we devise a continuous advection simulation on directed graphs, yielding synthetic spatio-temporal datasets with known ground-truth flow structure. We then evaluate INDEQS on two real-world tasks: river discharge forecasting on a hydrological network and traffic flow prediction on PeMS08. Across these synthetic and real-world benchmarks, outer informedness consistently improves mean absolute error over an uninformed NCDE with comparable parameter count, particularly on larger graphs, while inner informedness offers a more parameter-efficient alternative when strict adherence to a known adjacency is desired. A comparison of discrete convolutional and continuous-time decoders further shows that continuous decoders yield better accuracy and greater temporal flexibility on real-world tasks. An implementation of INDEQS and the advection simulation is available at https://github.com/Mitchi1/indeqs.

03.
arXiv (quant-ph) 2026-06-11

Mixed-State Topological Order under Coherent Noise

arXiv:2411.03441v2 Announce Type: replace Abstract: Mixed-state phases of matter under local decoherence have recently garnered significant attention due to the ubiquitous presence of noise in current quantum processors. One of the key issues is understanding how topological quantum memory is affected by realistic coherent noise, such as random rotation noise and amplitude-damping noise. In this work, we investigate the intrinsic error threshold of the two-dimensional toric code (TC), a paradigmatic topological quantum memory, under these types of coherent noise by employing both analytical and numerical methods based on the doubled-Hilbert-space formalism. A connection between the mixed-state phase of the decohered TC and a non-Hermitian Ashkin-Teller-type statistical-mechanics model is established, and the mixed-state phase diagrams under the coherent noise are obtained. We find remarkable stability of mixed-state topological order under random rotation noise with axes near the $Y$-axis of qubits. We also identify intriguing extended critical regions at the phase boundaries, highlighting a connection with non-Hermitian physics. We argue that these phase boundaries provide upper bounds for the intrinsic error threshold, beyond which quantum error correction becomes impossible. We complement these findings by estimating the error thresholds for random rotation noise under standard quantum error correction, thereby providing lower bounds on the intrinsic error threshold.

04.
arXiv (CS.AI) 2026-06-12

Can I Buy Your KV Cache?

Authors:

arXiv:2606.13361v1 Announce Type: new Abstract: Right now, across the world, AI agents are repeating the same absurd act: to read one document, they each recompute it from scratch. Every agent re-runs prefill, the most compute-intensive step a large model takes, over identical text, only to rebuild a key-value (KV) cache identical to the one the agent before it just built. The same answer, computed a million times. We make a proposal that is almost offensively simple: compute it once. Let a publisher precompute a document's KV cache, and let every other agent buy the right to load it and skip prefill. It works, and it is token-exact: loading a precomputed KV and continuing matches prefilling from scratch (24/24 greedy tokens, and at the logits level), with no accuracy cost. On Qwen3-4B, reuse is 9-50x cheaper in compute than prefill, and the gap widens with length (prefill's attention scales with L^2), so a single reuse already pays it back. Then the part that matters: where the KV lives. Shipping it fails, because KV is nearly incompressible, so per-load egress costs more than the prefill it saves. Hosting it provider-side, exactly as production prompt-caching works, removes egress entirely. The size of the prize is set by our measured compute saving: serving one hot 3774-token document to 80M agents costs ~$1.5M to re-prefill but only ~$0.03M of reuse compute (49.7x less). The 0.1x cache-read tariff APIs charge passes a 10x discount to users while sitting inside this measured envelope, so the 10x is a floor that the measured ~50x compute saving clears, and the gap to the physical ~50x is provider margin: millions of dollars per popular document. We frame the resulting agent-native prefill CDN and leave lossless KV compression and a cross-party payment layer as the open problems.

05.
arXiv (CS.CL) 2026-06-24

MMed-Bench-IR: A Heterogeneous Benchmark for Multilingual Medical Information Retrieval

Retrieval-augmented generation (RAG) in clinical settings increasingly requires multilingual retrieval against predominantly English evidence corpora. Multilingual medical retrieval demands three capabilities: cross-lingual alignment, concept discrimination, and evidence retrieval. However, existing benchmarks evaluate these only in isolation, leaving the interaction between biomedical expertise and multilingual coverage unmeasured. We introduce MMed-Bench-IR, a benchmark designed to disentangle these axes across 6 languages and three structurally heterogeneous tasks: (1) cross-lingual medical QA retrieval with 6,127 queries grounded in the Unified Medical Language System (UMLS), (2) concept discrimination over 4,975 confusion sets at three difficulty tiers, and (3) multilingual evidence retrieval for RAG with 2,040 quality-assured queries. The three tasks share zero concept and query overlap by design, ensuring that aggregate scores reflect genuine capability breadth. Evaluation of ten systems across six paradigm families reveals severe cross-lingual failure: biomedical encoders that score 0.818 nDCG@10 in English drop to 0.056 in Japanese, a gap that English-only benchmarks cannot detect.

06.
medRxiv (Medicine) 2026-06-23

A pharmacometric grey zone reconciles high metronidazole resistance rates with bismuth quadruple therapy efficacy in Helicobacter pylori

Summary Background Metronidazole (MET) resistance in Helicobacter pylori (H. pylori) exceeds 50-60% globally, yet MET-containing bismuth quadruple therapy (BQT) achieves &gt90% eradication in MET-resistant infections. We hypothesise this discordance stems from a structural limitation of two-fold dilution: a pharmacometric grey zone between the 128 and 256 &microg/mL breakpoints where treatable isolates are systematically misclassified as high-level resistance. Methods In a real-world cohort of 4610 treatment-na&iumlve children (2019-2024), checkerboard assays determined the bismuth-MET synergy factor (SF). Population PK/PD modelling simulated gastric MET exposure (AUC

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

SPARK: Spatial Policy-driven Adaptive Reinforcement learning for Knowledge distillation

Low-bit quantization enables deployment of image restoration (IR) networks on resource-constrained devices, but introduces rounding noise that disproportionately degrades high-frequency regions such as edges and fine textures. Existing knowledge distillation (KD) methods apply distillation signals uniformly across all spatial locations, overlooking the varying reconstruction difficulty across image regions. To address this, we propose SPARK (Spatial Policy-driven Adaptive Reinforcement Learning for Knowledge Distillation), a framework that adaptively allocates distillation effort using a lightweight reinforcement learning (RL) policy network. At each training step, a difficulty feature extractor computes four signals, namely Laplacian variance, pixel variance, student reconstruction error, and teacher-student knowledge gap, which are fed into a compact policy CNN that produces a stochastic spatial weight map to modulate the KD loss during quantization-aware training (QAT). SPARK is IR task-agnostic, adds no inference cost, and integrates into any existing QAT pipeline without architectural changes. Experiments on benchmark datasets demonstrate that SPARK consistently outperforms PTQ, QAT, and state-of-the-art (SOTA) KD approaches across multiple student architectures, achieving reconstruction quality closest to the full-precision teacher under significant computational constraints.

08.
arXiv (CS.CV) 2026-06-24

MILE: A Mechanically Isomorphic Hand Exoskeleton and Visuotactile Robotic Hand for Data Collection in Dexterous Manipulation

Dexterous robotic hands are expected to perform complex, contact-rich object manipulation, but learning such skills remains challenging because high-dimensional hands require high-fidelity demonstrations. Imitation learning provides a practical route for acquiring dexterous manipulation skills from human demonstrations, yet collecting synchronized multimodal demonstrations with accurate hand actions and tactile observations remains a key bottleneck. We present MILE, a teleoperation-based data-collection system comprising the human-first MILE exoskeleton and the mechanically corresponding MILE-Tac robotic hand. The system integrates custom-designed and fabricated modular joint encoders and compact MILE fingertip visuotactile sensor modules. The exoskeleton is informed by human-hand anatomy and ergonomic constraints, while the robotic hand is co-designed to preserve the selected four-finger kinematic topology. This correspondence enables joint-space command transfer and reduces reliance on task-space IK-based retargeting. The system synchronously records task-specific visual observations, four fingertip visuotactile streams, robot-hand proprioception, and exoskeleton-derived action commands. We evaluate MILE through a four-task teleoperation benchmark against representative glove-based and vision-based interfaces, and through imitation-learning experiments that compare policies trained with and without fingertip tactile input. The project page is available at https://sites.google.com/view/mile-system.

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

Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials

arXiv:2606.15892v1 Announce Type: new Abstract: Accurate interatomic potentials enable molecular dynamics of materials, molecules, and interfaces beyond density-functional-theory length and time scales. Equivariant neural network potentials have improved the representation of local geometry. However, their deployable energy surfaces ultimately manifest through invariant scalar channels, whose aggregation and spectral resolution remain comparatively underexamined. Here we use Physics-Aware Neighborhood (PAN) pooling and Physics-Guided Spectral (PGS) mixers as controlled scalar-pathway probes: lightweight, symmetry-preserving modifications that act only on \(\ell=0\) channels while leaving the equivariant tensor backbone unchanged. Using MACE as a high-body-order mechanistic scaffold, PAN adds coordination-sensitive amplitude modulation, whereas PGS augments edge and readout scalar features with radial and tapered spectral bases. Across metallic Ag, covalent Si, a short-range ionic LiF/Li–F subset, and MD17/rMD17 molecules, this scalar-pathway correction reduces MACE force errors by 22–27\% and energy errors by 19–22\%; on systems with stress labels, stress errors decrease by 27–28\%, at approximately 5\% additional inference-FLOPs cost. Directionally consistent gains in Allegro and NequIP further indicate that the correction is portable across distinct short-range equivariant backbones, although effect sizes remain architecture-dependent. These results identify scalar-pathway fidelity as a practical design dimension for short-range equivariant interatomic potentials.

10.
arXiv (quant-ph) 2026-06-24

Quantum Entanglement Halves the Oblivious Update Bandwidth

Authors:

arXiv:2605.19248v2 Announce Type: replace Abstract: We consider $(n,k)$ MDS-coded distributed storage over $\mathbb{F}_q$ with per-node storage $\alpha$ symbols. For the oblivious update problem, where a single message symbol changes and neither helpers nor the stale node know which, the classical lower bound is $\alpha k \log_2 q$ bits. We prove that when the $k$ contacted helpers share prior quantum entanglement, the update bandwidth is $\lceil \alpha/2 \rceil \cdot k \log_2 q$ bits-equivalent, a factor approaching 2 reduction. For $\alpha = 2$, a $[[k, k-2]]_q$ CSS code achieves bandwidth $k \log_2 q$ with one qudit per helper. For general $\alpha$, a $[[\lceil \alpha/2 \rceil k, \lceil \alpha/2 \rceil k - \alpha]]_q$ CSS code achieves the bound with $\lceil \alpha/2 \rceil$ qudits per helper. The matching converse uses the superdense coding bound: the stale node holds all transmitted qudits and hence the entangled partners, so each helper's channel supports at most $D^2$ distinguishable signals for dimension $D$. The result holds for all $(n,k)$ pairs with sufficiently large prime $q$.

11.
bioRxiv (Bioinfo) 2026-06-22

Complex-valued representations of time-series gene expression profiles for network analysis

Time-series RNA sequencing provides a powerful framework for studying dynamic gene regulation, yet conventional analyses usually represent gene expression profiles as real-valued vectors in Euclidean space and quantify similarity using correlation or distance. Inspired by quantum information theory, we present a framework for encoding time-series gene expression profiles as complex-valued vectors comprising amplitude and phase components in Hilbert space. We designed multiple encoding models to represent gene expression in the amplitude of complex-valued vectors, encode temporal differences in the phase, and extend the phase representation to incorporate the direction of local expression changes. Gene-gene similarity was then quantified using fidelity, which measures the overlap between two encoded vectors. Evaluation using time-series RNA-seq datasets across diverse species and biological contexts showed that different encoding models produced distinct fidelity distributions that were related to, but distinct from, conventional correlation measures. We then constructed gene-gene networks using pairwise fidelity values and detected communities containing genes with similar temporal profiles. Although fidelity distributions differed across encoding models, the resulting communities captured major temporal expression programs, and functional annotations based on gene ontology and Kyoto encyclopedia of genes and genomes pathway analyses provided exploratory biological context. The detected communities were comparable to those obtained using conventional methods, including weighted correlation network analysis and fuzzy c-means clustering. Furthermore, as a proof-of-concept, we performed SWAP-test circuit simulations to mimic fidelity computation on a quantum computer; under noise-aware conditions, these simulations produced less accurate fidelity estimates with higher computational cost than classical computation. As a proof-of-concept, this study provides a complementary view of temporal transcriptome organization, rather than a uniformly superior alternative to conventional methods.

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

GenAutoML: An Agentic Framework for Dynamic Architecture Generation and Optimization in Time-Series Analysis

arXiv:2606.05860v2 Announce Type: replace Abstract: Designing neural architectures for time-series forecasting and anomaly detection remains a resource-intensive task that often requires substantial domain expertise. Traditional Automated Machine Learning (AutoML) systems typically rely on static, predefined search spaces, limiting their ability to adapt to diverse data characteristics. We present GenAutoML, an agentic framework that leverages Large Language Models (LLMs) as neural architects to bridge natural-language requirements and executable PyTorch implementations. The framework incorporates a Sandboxed Reflection Loop for autonomous code refinement and a Signature-Aware Runtime that enforces architectural consistency and execution safety. To improve robustness under non-stationary conditions, we further introduce a Dynamic Reversible Instance Normalization (Dyn-RevIN) wrapper. Experiments on the ETTh1, ETTm1, and Weather benchmarks demonstrate that GenAutoML can dynamically generate task-specific neural architectures tailored to dataset characteristics. Among the generated models, WaveInterferenceNet achieves inference latency below 0.01 ms per sample while maintaining competitive predictive performance. By emphasizing computational efficiency, architectural adaptability, and stable optimization behavior, GenAutoML enables the creation of ultra-lightweight neural networks suitable for resource-constrained and latency-sensitive Edge AI deployments.

13.
arXiv (CS.CL) 2026-06-19

Manifold Bandits: Bayesian Curriculum Learning over the Latent Geometry of Large Language Models

Reinforcement learning (RL) is a central approach for improving reasoning capabilities in large language models (LLMs), where training efficiency depends critically on how problems are sampled during optimization. Existing adaptive curriculum learning methods typically prioritize prompts of intermediate difficulty, treating problem selection as a standard bandit problem with independent arms and overlooking the structured, heterogeneous nature of the task space. In this work, we frame problem sampling as a manifold-structured bandit problem with endogenous non-stationarity: problems are related through the model's latent representation space, and sampling decisions can steer how learning signals evolve across that space. To operationalize this perspective, we introduce Bayesian Manifold Curriculum (BMC), a structure-aware framework that organizes problems into a hierarchical task tree and applies Bayesian learning to guide sampling. Empirically, we find that different sampling strategies induce non-trivial tradeoffs between productivity (learning signal), diversity (coverage of the task manifold), and utility (evaluation relevance). These results show that prioritizing difficulty alone is insufficient for strong downstream performance, highlighting the importance of incorporating structure and type-awareness into problem sampling.

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

RSTR: Reducing SpatioTemporal Redundancy in Diffusion Transformers

Diffusion Transformers (DiTs) have achieved remarkable success in image generation, yet their deployment is hindered by high computational costs. We identify two sources of redundancy. First, temporal redundancy: Classifier-Free Guidance (CFG) applies costly dual forward passes at every timestep, yet guidance matters only at specific steps, and variable scales at critical steps can compensate for skipping others. Second, spatial redundancy: under variable guidance, different transformer blocks exhibit heterogeneous sensitivity, yet uniform calibration across all blocks wastes computation while failing to address their varying requirements. We present RSTR, the first framework to jointly reduce spatiotemporal redundancy in diffusion transformers. Stage-1 addresses temporal redundancy through evolutionary search, discovering sparse guidance schedules with variable scales. Stage-2 addresses spatial redundancy through adaptive rank allocation, assigning calibration capacities to transformer regions based on their sensitivity. Experiments on DiT-XL/2, PixArt-$\alpha$, FLUX, and state-of-the-art Qwen-Image demonstrate 50%-70% compute savings while maintaining or improving quality. On DiT-XL/2, RSTR achieves 57% savings with 15% FID improvement; on Qwen-Image, 3.43$\times$ speedup with preserved quality.

16.
arXiv (CS.CL) 2026-06-15

Efficiency-Performance Trade-offs in Neural Speaker Diarization via Structured Pruning and Low-Bit Quantization

Streaming speaker diarization is crucial for time-critical medical dispatch, but deploying it on resource-constrained hardware requires smaller, faster models. Using SIMSAMU, a dataset of simulated medical-dispatch conversations, we evaluate streaming behavior before compressing the segmentation model with pruning and low-bit quantization. We characterize performance across a range of streaming latency budgets and find that additional buffering is not consistently beneficial, while very low-latency operating points can substantially degrade performance. Our study shows that model compression trades performance for memory footprint, and we highlight an operating point where FP16 reduces model size by half with essentially unchanged real-time factor, at a cost of a 40\% relative DER increase against the baseline. This work characterizes the trade-offs for real-time deployment and contributes to speech technology that can enable reliable human communication in time-critical contexts.

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

Kubo-Martin-Schwinger conditions for non-Hermitian systems

arXiv:2606.13251v1 Announce Type: new Abstract: We investigate the extension of the Kubo–Martin–Schwinger (KMS) thermal equilibrium condition to non-Hermitian Hamiltonians with real spectra and biorthogonal eigensystems, providing a systematic analysis through three complementary routes. Our central result is a thermodynamic characterisation of quasi-Hermiticity: for $H \in M_d(\mathbb{C})$ diagonalisable with real spectrum, the biorthogonal Gibbs functional $\omega_{\rm{bi}}(A) = Z_{\rm{bi}}^{-1} \sum_n e^{-\beta E_n}\langle\phi_n|A|\psi_n\rangle$ satisfies $\omega_{\rm{bi}}(A^\dag A) \geq 0$ for all $A$ if and only if $H$ is quasi-Hermitian. The proof constructs the metric $\eta$ directly from the eigenprojectors of $\omega_{\rm{bi}}$ via the Riesz representation theorem, with no prior choice of $\eta$, providing a metric-free certificate of quasi-Hermiticity outside the Mostafazadeh–Scholtz framework. Under the full quasi-Hermitian hypothesis, we prove that the $\eta$-Gibbs state $\omega_\eta(A) = Z_\eta^{-1}\, \rm{Tr}[\eta e^{-\beta H}A]$ satisfies all three analytic KMS conditions, using the Hadamard three-line theorem and Bari's theorem on Riesz bases. The result is non-trivial: the transported state $\hat\omega(X) = \rm{Tr}[e^{-\beta h}X\eta]/Z_\eta$ differs from the Gibbs state of the isospectral Hermitian partner $h = \eta^{1/2}H\eta^{-1/2}$ whenever $[\eta,h]\neq 0$, so the KMS property cannot be deduced from the Hermitian theory by similarity. The gap between this result and the full Haag–Hugenholtz–Winnink $C^*$-algebraic framework is identified. Failure modes at exceptional points and for complex spectra are analysed, and the relation to the Fagnola–Umanità quantum detailed balance condition for open systems is discussed.

18.
arXiv (quant-ph) 2026-06-16

Scalable generation of heralded single photons via active feed-forward switching of a fiber delay line

arXiv:2606.16741v1 Announce Type: new Abstract: Quasi-deterministic single-photon generation is a key requirement for many photonic quantum technologies. Photon sources based on spontaneous parametric down-conversion (SPDC) are widely used for producing high-quality photons; however, the probabilistic nature of the process limits the generation of synchronized multi-photon states. Here, we demonstrate temporal synchronization of multiple photon-generation events using a free-space-fiber hybrid delay line with feed-forward control, enabling fast and efficient switching and scalable operation. Narrow-band, telecom-wavelength photons compatible for fiber transmission are heralded from a monolithic cavity SPDC source and synchronized across 20 time bins. This yields a sixfold enhancement in synchronized rates and enables multi-photon synchronization, with only a marginal increase of higher-order photon-number contributions.

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

Convex Approximation of Two-Layer ReLU Networks for Hidden State Differential Privacy

arXiv:2407.04884v4 Announce Type: replace Abstract: The hidden state threat model of differential privacy (DP) assumes that the adversary has access only to the final trained machine learning (ML) model, without seeing intermediate states during training. However, the current privacy analyses under this model are restricted to convex optimization problems, reducing their applicability to multi-layer neural networks, which are essential in modern deep learning applications. Notably, the most successful applications of the hidden state privacy analyses in classification tasks have only been for logistic regression models. We demonstrate that it is possible to privately train convex problems with privacy-utility trade-offs comparable to those of 2-layer ReLU networks trained with DP stochastic gradient descent (DP-SGD). This is achieved through a stochastic approximation of a dual formulation of the ReLU minimization problem, resulting in a strongly convex problem. This enables the use of existing hidden state privacy analyses and provides accurate privacy bounds also for the noisy cyclic mini-batch gradient descent (NoisyCGD) method with fixed disjoint mini-batches. Empirical results on benchmark classification tasks demonstrate that NoisyCGD can achieve privacy-utility trade-offs on par with DP-SGD applied to 2-layer ReLU networks.

20.
arXiv (CS.LG) 2026-06-11

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

21.
arXiv (CS.CL) 2026-06-19

Detecting Hallucinations for Large Language Model-based Knowledge Graph Reasoning

Knowledge graph (KG) reasoning infers new knowledge from existing facts and is widely applied in question answering, recommendation, and decision support. With the rapid development of large language models (LLMs), LLM-based KG reasoning frameworks have become increasingly popular by leveraging retrieved KG information. However, hallucinations in LLMs remain a critical issue. Even when relevant KG knowledge is incorporated, models may still generate incorrect outputs, leading to misinformation and unreliable decisions. Existing hallucination detection methods either focus on LLM internal states or verify consistency with retrieved contexts, but both overlook the structural information in KGs, resulting in suboptimal performance. To address this gap, we propose LUCID, the first halLUcination deteCtIon method for LLM-based knowleDge graph reasoning frameworks. LUCID jointly leverages LLM attention scores, KG semantics, and structural information. Specifically, it extracts node and edge features from attention scores and semantic similarities, and integrates them with KG structure using a graph neural network. We also construct manually annotated benchmark datasets for evaluation. Experiments on nine datasets show that LUCID achieves state of the art performance compared to 15 baselines.

22.
arXiv (CS.AI) 2026-06-16

Discovering Symmetry Groups with Flow Matching

arXiv:2512.20043v3 Announce Type: replace Abstract: Symmetry is fundamental to understanding physical systems and can improve performance and sample efficiency in machine learning. Both pursuits require knowledge of the underlying symmetries in data, yet discovering these symmetries automatically is challenging. We propose LieFlow, a novel framework that reframes symmetry discovery as a distribution learning problem on Lie groups. Instead of searching for the symmetry generators, our approach operates directly in group space, modeling a symmetry distribution over a large hypothesis group $G$. The support of the learned distribution reveals the underlying symmetry group $H \subseteq G$. Unlike previous works, LieFlow can discover both continuous and discrete symmetries within a unified framework, without assuming a fixed Lie algebra basis or a specific distribution over the group elements. Experiments on synthetic 2D and 3D point clouds, ModelNet10 and a real-world MI-Motion dataset show that LieFlow accurately discovers continuous and discrete subgroups, significantly outperforming a state-of-the-art baseline, LieGAN, in identifying discrete symmetries.

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

GEMSS: A Variational Bayesian Method for Discovering Multiple Sparse Solutions in Classification and Regression Problems

arXiv:2602.08913v2 Announce Type: replace Abstract: High-dimensional, underdetermined and highly correlated systems are common in data science practice, especially when analyzing physical measurements. In such settings, feature selection poses a fundamental challenge because multiple distinct sparse subsets may explain the response equally well. Their identification is crucial not only for predictive modeling but also for generating domain-specific insights into the underlying mechanisms. Yet, conventional methods typically isolate a single solution, obscuring the full spectrum of plausible explanations. This work introduces GEMSS (Gaussian Ensemble for Multiple Sparse Solutions), a variational algorithm designed to simultaneously discover multiple, diverse sparse feature combinations. The method employs a structured spike-and-slab prior for sparsity, a mixture of Gaussians to approximate the intractable multimodal posterior, and a Jaccard-based penalty to further control solution diversity. A single objective function is optimized via stochastic gradient descent. The method is tested on 128 comprehensive experiments by a novel benchmarking framework designed to generate artificial problems with multiple sparse solutions of equal predictive properties. This allows us to measure the retrieval of ground truth features rather than only evaluating predictive performance – characteristics more fitting to our practical needs. A comparative analysis shows that GEMSS consistently outperforms five prominent feature selection methods adapted through the ALFESE framework. Finally, we demonstrate practical usability through 3 challenging real-world datasets from metabolomics and physical chemistry: GEMSS successfully isolates multiple distinct yet quality solutions. GEMSS is available as a PyPI package 'gemss'. The corresponding repository github.com/kat-er-ina/gemss/ includes the full codebase and a free, no-code application GEMSS Explorer.

24.
arXiv (CS.LG) 2026-06-16

An Exploratory Study of Blood Glucose Estimation from Photoplethysmography Signals using Machine Learning

arXiv:2606.15927v1 Announce Type: new Abstract: Diabetes and extreme blood sugar levels are some of the major health problems faced by humans today across the world. While Continuous Glucose Monitoring (CGM) has emerged as an effective technology for management of diabetes as well as for monitoring blood sugar levels, this technology has traditionally been invasive (that is, requiring the piercing of the skin) and carries the risk of irritation, induration, etc. This highlights the need for accurate and non-invasive CGM methods that can be deployed at scale. With the emergence of various sensing technologies and their integration in wearables like the smart-watch, we now have the capability to continuously monitor body signals like the Photoplethysmogram (PPG) in a non-invasive manner. Having the ability to continuously monitor blood glucose through CGMs and continuously monitor PPG signals through a smart-watch offers an opportunity to get dense data on these two, opening the possibility of building machine learning and deep learning based models to estimate blood glucose level from PPG signals. In this work, we first present a paired dataset comprising continuous PPG signals from a smartwatch along with glucose values recorded using a CGM device. We also present the results of some preliminary experimental explorations performed on our dataset. These preliminary results suggest that some predictive signals may exist, though more exploration is needed with more data from a larger number of individuals. The dataset can be accessed at https://zenodo.org/records/20577959

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

Thermodynamic Value of XOR-Game-Induced Side Information in a Szilard Engine

arXiv:2605.12044v3 Announce Type: replace Abstract: We introduce a Szilard-type thermodynamic valuation of side-information channels induced by Bell-type correlations. In each round, a two-level working system is thermalized with a degenerate Hamiltonian, so that its physical microstate is a uniform classical bit. A trusted referee embeds this bit into a finite two-player XOR game, and a correlation resource produces a compressed controller bit. The controller uses only this compressed bit as side information for feedback. The construction is formulated first for arbitrary finite XOR games. The referee encoding makes the game-winning event equivalent to correct prediction of the physical microstate. Consequently, the induced side-information channel is binary symmetric, with success probability equal to the XOR-game winning probability of the supplied behaviour. The reversible Szilard feedback value is therefore fixed by the mutual information between the microstate and the controller record. Optimizing over local, quantum, and nonsignalling behaviour sets turns the corresponding game values into local, quantum, and nonsignalling thermodynamic ceilings. The construction is an effective-channel valuation, not a claim that Bell nonlocality is thermodynamic fuel. The controller receives only the compressed prediction bit, not the auxiliary variables that define the game. The thermodynamic costs of the referee, the correlation resource, and the preprocessing are not included. When controller-memory reset is included in a full cycle, the net work is non-positive, consistently with the second law.