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01.
medRxiv (Medicine) 2026-06-16

Reliability and construct validity of the Technology Device Interference Scale in a sample of children and parents

There is increasing interest in parent-child technoference: the interference with personal interactions caused by technology devices. This study examined the reliability and construct validity of the Technology Device Interference Scale (TDIS) to measure technoference in a sample of Canadian parents and children. Parents (n=883) and children (n=376) were recruited from clinical and community settings and completed the TDIS for their own and family member technoference over three timepoints (T1=2023, T2=2024, T3=2025). TDIS internal consistency, test-retest reliability, and construct validity were assessed using Cronbachs alpha, intraclass correlation coefficient, and confirmatory factor analysis, respectively. The TDIS showed good internal consistency and adequate to good construct validity when used by children to report on their own technoference (all >.70; CFI>.95, TLI>.95, RMSEA.70; CFI>.95, TLI>.90, RMSEA[≤].11). The TDIS had low to acceptable internal consistency and poor model fit for parent report of their own technoference ( range: .63 - .66; CFI

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

Bridging Day and Night: Unsupervised Cross-Domain Re-Identification with Synergistic Prompt and Prototype Learning

Cross-domain day-night re-identification (ReID) is fundamentally challenged by the substantial visual appearance discrepancies between daytime and nighttime scenes. Existing fully supervised methods rely heavily on labor-intensive annotations, which are costly and exhibit limited generalization across domains. In this work, we investigate unsupervised day-night ReID and propose a novel framework that synergistically combines prompt learning and prototype-based representation learning to associate identities across domains without requiring manual labels. Our approach follows a progressive two-stage training strategy. In the first stage, we exploit the vision-language model to generate instance-specific textual prompts in an annotation-free manner. We employ an instance-level alignment mechanism to embed visual features and textual prompts into a unified semantic space, aligning unlabeled day/night images with learnable prompts via instance-aware dynamic-bias adaptation. In the second stage, we construct domain-specific prototype memory banks and introduce two complementary modules: i) an intra-domain identity association module to enhance feature discriminability within each domain, and ii) a cross-domain prototype matching module to reliably identify positive and negative prototype pairs, thereby establishing robust identity correspondences across day and night. Extensive experiments on public benchmarks validate the effectiveness of our method. Under the unsupervised setting, our framework attains Rank-1 accuracy comparable to state-of-the-art fully supervised methods.

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

Emergent Bell Phase in an Electro-Nanomechanical Quantum Simulator

arXiv:2511.02613v2 Announce Type: replace Abstract: Suspended carbon nanotubes hosting electrostatically defined quantum dots allow for exceptionally strong and tunable electromechanical coupling as well as mechanical modes that can reach the quantum ground state of motion simply by cryogenic cooling. This makes them a unique platform for quantum simulation of electron-phonon coupling. Here, we propose an experimentally realisable setup with two such carbon nanotubes in parallel, each hosting four quantum dots. Our system not only exhibits phonon-mediated electron-electron attraction, but also supports a robust, maximally entangled Bell phase at mesoscopic scales shared across the subsystems. These features highlight its potential as a simulator of strongly correlated quantum systems.

04.
arXiv (math.PR) 2026-06-16

Probabilities

arXiv:2601.18853v4 Announce Type: replace-cross Abstract: Probabilities is the English translation of the book Probabilités Tome 1 and Tome 2. The mathematic content is authored by Prof. Jean-Yves Ouvrard. The English version has been done by his eldest son Dr. Xavier Ouvrard. This probability theory book covers not only an introduction to this field, but also advanced concepts based on measure theory. The first part introduces the fundamentals of probability theory across 7 chapters, targeting bachelor level, including event algebras, random variables, independence, conditional probabilities, moments of discrete and continuous random variables, generating functions, and limit theorems. The second part contains 10 chapters and corresponds to master level. Following a brief introduction to measure theory, this part develops more advanced topics: probability measures and their complements, distributions and moments of random variables, modes of convergence, laws of large numbers, conditional expectation, Fourier transforms and characteristic functions, Gaussian random variables, convergence of measures, convergence in distribution, discrete-time stochastic processes, martingales, and Markov chains. The reader's work is greatly facilitated by the inclusion, in every chapter, of numerous exercises, all accompanied by detailed solutions that often provide substantial extensions to the theoretical material.

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

MemRefine: LLM-Guided Compression for Long-Term Agent Memory

Large language model (LLM) agents are increasingly expected to operate over long-term interactions, where information from past dialogues must be preserved and recalled to support future tasks. However, as interactions accumulate, the memory store grows without bound and fills with redundant entries that inflate storage cost and degrade retrieval by crowding out the most useful evidence. Furthermore, this is especially limiting on resource-constrained platforms with hard memory budgets, motivating us to formulate storage-budgeted memory management, the task of keeping an already constructed memory store within a fixed budget while preserving information useful for future interactions. To this end, we then propose MemRefine, an LLM-guided framework that, since surface similarity poorly reflects factual value, uses similarity only to propose candidate pairs and defers delete, merge, and preserve decisions to an LLM judge based on factual content, iterating until the budget is met. Across multiple memory frameworks and long-term conversation benchmarks, MemRefine consistently meets target budgets while preserving downstream performance and outperforming rule-based baselines under tight budgets.

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

Beyond Nearest Neighbor Interpolation in Data Augmentation

Avoiding the risk of undefined categorical labels using nearest neighbor interpolation overlooks the risk of exacerbating pixel level annotation errors in augmented training data. Additionally, the inherent low pass filtering effects of interpolation algorithms exacerbate the risk of degrading high frequency structural details within annotated regions of interest. To avoid these risks, the author modified convolutional neural networks data transformation functions by incorporating a modified geometric transformation function, removing reliance on nearest neighbor interpolation, and integrating a mean-based class filtering mechanism to handle undefined categorical labels with alternative interpolation algorithms. The author also implemented an offline data augmentation pipeline to generate interpolation specific augmented training data, enabling quantitative assessment of interpolation specific low pass filtering effects on augmented training data. Experimental evaluation on three medical image segmentation datasets and the XBAT+ datasets demonstrated performance gains across multiple quantitative metrics.

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

The Answer Lies Within: Self-Derived Rewards Enable Explainable Relation Extraction

Despite the remarkable reasoning capabilities of large language models, they still struggle with one-shot relation extraction without predefined relation labels. We identify two pitfalls: models are often misled by irrelevant tokens instead of relation-conveying semantics, and they often fail to align with the abstraction level human annotators expect. We introduce a novel framework that closes this gap with two components: (1) COGRE, a cognitively-inspired reasoning framework that structures RE into a series of processes mimicking human text-processing; and (2) HIT@DICT, a reinforcement learning intermediate reward strategy that encourages reasoning to align with relational labels by rewarding relation-relevant phrases in reasoning. The reward is derived on a credit dictionary automatically extracted from correct predictions. Our experiments show that our framework improves both accuracy and explanation quality by addressing these two pitfalls. For example, COGRE with Qwen2.5-14B-Instruct on One-shot NYT29 achieves 24.65% F1, surpassing prior reasoning-based designs. Optimizing this approach with RL using HIT@DICT further improves performance by +23.46% points. Finally, human evaluation shows that our best model generates relational phrases closely aligned with gold labels, increasing human explanation quality ratings by 54% (relative).

08.
arXiv (CS.CL) 2026-06-19

A BART-based approach with hierarchical strategy for Vietnamese abstractive multi-document summarization

In this technical report, we focus on solving the challenge of Vietnamese multi-document abstractive summarization, introduced in the International Workshop on Vietnamese Language and Speech Processing (VLSP) 2022. We choose to follow the popular hierarchical approach, i.e. condensing each document followed by aggregation and summarization. We propose a novel yet simple strategy to shorten documents that is driven by the golden summary, thus ensuring high correlation between stages of the hierarchical approach. Our method achieves a ROUGE2-F1 score of 0.2468 on the VLSP's public test set, and can produce fluent and concise summaries. Additionally, we utilize external sources for extra data, which greatly enhances the quantity of data for Vietnamese multi-document summarization. The additional data is made available for the community.

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

Variable-Width Transformers

Scaling model size, specifically depth and width, has driven significant progress in transformer-based language models. However, most architectures maintain a constant width across all layers, allocating a fixed parameter and computation budget evenly despite different layers potentially playing distinct computational roles. In this work, we empirically investigate nonuniform capacity allocation across network depth by proposing a $\times$-shaped >

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

ViCoStream: Streaming VideoLLMs Can Run Beyond 100 FPS with Stage-Wise Coordinated Inference

Streaming VideoLLMs must continuously process incoming video while maintaining low query latency, making both video-ingestion throughput and query-time responsiveness critical for real-time deployment. Existing methods largely focus on accelerating individual modules, such as visual encoding, token pruning, or KV-cache compression, but provide limited insight into whether the resulting system can sustain real-time streaming performance. We formulate streaming VideoLLM inference as a coordinated pipeline spanning visual preprocessing, visual encoding, token dropping, and LLM prefilling/decoding. Building on this formulation, we propose ViCoStream (Video Coordinated Streaming), a stage-wise coordinated streaming framework that combines chunk-wise execution, CUDA-stream overlap, visual token control, bounded visual attention, and query-side retrieval to bound per-chunk computation and memory costs. We further provide a systematic study of bottleneck migration, revealing how chunk size, token retention, attention locality, and retrieval scope shape the throughput-accuracy trade-off. Experiments with Qwen2.5-VL-3B/7B-Instruct across multiple streaming benchmarks show that ViCoStream achieves 134 FPS video throughput and less than 50 ms TTFT on a single A100 GPU while maintaining accuracy close to full-history baselines.

11.
arXiv (quant-ph) 2026-06-12

Testing the problem of time with cold atoms

arXiv:2509.07745v3 Announce Type: replace-cross Abstract: We realize a cold-atom system to quantitatively test relational constructions of time. A well-isolated atomic Bose-Einstein condensate evolves in a conservative trap that is partitioned by a thin optical barrier into an observed and unobserved sector, with negligible dissipation on the experimental timescale. Motivated by relational-time approaches discussed in the Wheeler-DeWitt framework, we ask whether the dynamics of the observed sector can be ordered using only internal degrees of freedom. To this end, we construct an entropic time from an experimentally defined coarse-grained entropy, and demonstrate that it can robustly order the events in the observed sector across repeated cycles of expansion and recollapse. We finally derive an effective Schroedinger equation parameterized by this internal time and show that it is able to reproduce the measured evolution. These results establish a controlled experimental setting in which relational-time constructions can be quantitatively tested.

12.
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.

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

Multi-Agent Transactive Memory

The decentralized deployment of LLM agents with diverse capabilities across diverse tasks motivates infrastructure for knowledge sharing across heterogeneous agent populations. Just as search engines index human-generated artifacts to support human problem solving, retrieval systems can organize agent-generated artifacts for reuse across agent populations. We extend retrieval-augmented generation - which demonstrates the value of human-authored artifacts to individual agents - to retrieval of agent-generated artifacts supporting a population of agents. In particular, agent trajectories encode reusable procedural knowledge, yet these artifacts are typically discarded after a single use or retained only by the producing agent, forcing newly instantiated agents to repeatedly rediscover existing solutions. We propose Multi-Agent Transactive Memory (MATM), a framework for population-level storage and retrieval of agent-generated trajectories, where producer agents contribute trajectories to a shared repository and consumer agents retrieve them to improve task execution. We focus on interactive environments (ALFWorld and WebArena), where trajectories are long and encode especially rich procedural structure. Our experiments demonstrate that retrieving trajectories from MATM improves downstream task performance and reduces interaction steps without coordination or joint training. These results position MATM as a design pattern for population-level experience sharing in open agent ecosystems.

14.
arXiv (CS.AI) 2026-06-15

VikingMem: A Memory Base Management System for Stateful LLM-based Applications

arXiv:2605.29640v3 Announce Type: replace Abstract: Large Language Models have revolutionized interactive applications; however, their finite context windows pose a critical data management challenge for maintaining stateful, long-term interactions. Existing memory approaches often rely on simplistic extraction methods that lead to incomplete memories or use rigid, single-purpose memory extraction prompts tailored to a single use case, such as chatbots. Consequently, they lack generalizability and perform poorly across diverse downstream tasks. To bridge this gap, we introduce the Memory Base, a novel data management paradigm for managing the persistent state of long-term interactions. It is characterized by three core principles: selective extraction of high-value memories from raw information streams; inherent statefulness and evolution, where memory content is progressively summarized, corrected, and temporally weighted to prioritize recent interactions; and a generalizable abstraction paradigm designed for robust transferability across diverse applications, including education, recommendation, and agent memory. Building on this foundation, we present VikingMem, an end-to-end Memory Base Management System implemented on the VikingDB vector engine. VikingMem materializes this paradigm through interconnected event and entity abstractions. It features event-centric memory extraction to selectively handle complex information streams, while entities are dynamically updated by events to achieve stateful evolution. Using temporal compression via a topic-wise timeline and time-weighted recall, the system progressively produces high-level summary memories, prioritizes recent items, and compresses and fades older ones. Extensive evaluations on long-term memory benchmarks demonstrate that VikingMem outperformes baselines by up to 30% in memory retrieval effectiveness while maintaining the low latency essential for interactive applications.

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

On the Stability of the Jacobian Matrix in Deep Neural Networks

arXiv:2506.08764v3 Announce Type: replace Abstract: Deep neural networks are known to suffer from exploding or vanishing gradients as depth increases, a phenomenon closely tied to the spectral behavior of the input-output Jacobian. Prior work has identified critical initialization schemes that ensure Jacobian stability, but these analyses are typically restricted to fully connected networks with i.i.d. weights. In this work, we go significantly beyond these limitations: we establish a general stability theorem for deep neural networks that accommodates sparsity (such as that introduced by pruning) and non-i.i.d., weakly correlated weights (e.g. induced by training). Our results rely on recent advances in random matrix theory, and provide rigorous guarantees for spectral stability in a much broader class of network models. This extends the theoretical foundation for initialization schemes in modern neural networks with structured and dependent randomness.

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

DIMOS: Disentangling Instance-level Moving Object Segmentation

Moving instance segmentation (MIS) attracts increasing attention due to its broad applications in traffic surveillance, autonomous driving, and animal tracking. Event cameras record asynchronous brightness changes, providing high temporal resolution and dynamic range, which makes them highly sensitive to motion information. By fusing event and image features, motion cues from events can complement spatial details from images, enhancing the performance of MIS. However, current multimodal MIS methods still struggle to segment small moving instances, as event cameras often yield sparse features under limited resolution. Moreover, event features entangle appearance attributes with motion cues, which further restricts effective cross-modal fusion. To address these challenges, we first propose a dual-disentangling feature extraction framework that separates and extracts appearance and motion information within both image and event modalities, thereby improving feature density. Subsequently, a multi-granularity cross-modal alignment is introduced to align distributionally and semantically consistent features across modalities, enabling more effective fusion with rich spatial and temporal details. The experiment results demonstrate that our method achieves state-of-the-art performance in multimodal MIS, especially for small instances under challenging conditions such as fast motion and low-light settings.

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

Resilient Consensus in Agentic AI

arXiv:2606.15024v1 Announce Type: cross Abstract: Large language model (LLM) agents are increasingly deployed in multi-agent systems where they must coordinate and agree on shared decisions. We ask whether classical resilient consensus theory, developed for deterministic agents, transfers to LLM agents that may behave adversarially. Framing LLM agreement as a Byzantine consensus game, we run controlled experiments on complete and general communication graphs. We find that prompted LLM agents fail to reach agreement that is achievable in principle: consensus can fail even in settings where classical theory guarantees that a convergent algorithm exists, and this failure persists across temperatures and horizons. At the same time, wrapping the agents with classical resilient consensus filters improves agreement. The benefit of filtering depends on how much robustness the underlying topology already provides. Our results suggest that classical resilient consensus theory is a useful lens for the safety of agentic AI.

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

When the Tool Decides: LLM Agents Defer Blindly to Graph Neural Network Tools, and Stronger Backbones Defer More

arXiv:2606.14476v1 Announce Type: new Abstract: A growing line of work equips large language model (LLM) agents with graph neural networks (GNNs) as callable tools, assuming the agent exercises judgment over when and how much to rely on such a tool. We test this directly. We expose a frozen GNN to a ReAct-style LLM agent as an explicit tool and measure, on node classification over a text-attributed graph (ogbn-arxiv, replicated on WikiCS), whether the agent uses the tool or merely obeys it. We find the agent does not exercise judgment: its predictions agree with the raw GNN's 97.6-99.2% of the time (5 seeds), collapsing into a GNN parrot that adopts the tool's output wholesale and bypasses its own reasoning. Sweeping backbone capability (Qwen2.5 0.5B-7B), the deference is not a weak-model artifact: among models able to invoke the tool, agreement rises with capability (0.60 to 0.98 from 1.5B to 7B). Crucially, the cost of deference does not shrink as capability grows and grows where alternatives emerge: a per-node oracle over the available actions beats the parrot by 0.09-0.18 at 3B and 0.12-0.22 at 7B, roughly doubling at high homophily, because the parrot is pinned to the frozen GNN while the agent's alternatives improve; at 7B a simple neighbour-label tool overtakes the GNN at high homophily (0.81 vs 0.71) yet the agent still defers. A simple selective-invocation gate recovers about half of that high-homophily gap (0.71 to 0.83) but yields no net global gain, and held-out estimates bound the best achievable gate over standard test-time features to at most a third of the oracle headroom: reliable selective invocation looks limited by available information, not merely router design. Our results are a cautionary measurement: evaluations of agent+tool systems cannot assume the agent adds judgment on top of the tool, and selective invocation must be designed in rather than expected to emerge from scale.

19.
arXiv (CS.CV) 2026-06-11

Causal Clothes-Invariant Feature Learning for Cloth-Changing Person Re-ID

In cloth-changing person re-identification (CCReID), it is critical to learn clothes-invariant feature, which can provide discriminative ID features that remain robust against clothing changes. However, a spurious correlation currently limits existing ReID methods from effectively extracting these clothing-invariant features. This spurious correlation arises from clothing ownership: clothing is rarely shared across different identities, so models tend to memorize clothing cues for identity recognition, and this strategy generalizes poorly to unseen clothing. In this paper, we propose Causal Clothes-Invariant Learning (CCIL), which explicitly shifts CC-ReID from likelihood learning P (Y|X) to causal intervention learning P (Y|do(X)) to block the clothing shortcut. CCIL realizes this intervention through three modules: a Confounder Dictionary, an Intervention Module, and Disentangle Regularization. The causality-based modeling makes the entire model naturally clothes-invariant, effectively preventing the capture of spurious correlations in feature learning. Extensive experiments validate the effectiveness of CCIL. On PRCC and DeepChange datasets, CCIL achieves Rank-1 accuracies of 66.4% and 59.2%, outperforming state-of-the-art methods by 1.4 and 4.1 percentage points, respectively.

20.
arXiv (CS.LG) 2026-06-15

Shuttling Compiler for Trapped-Ion Quantum Computers Based on Large Language Models

arXiv:2512.18021v3 Announce Type: replace-cross Abstract: We present the first shuttling compiler based on large language models (LLMs) for trapped-ion quantum computers, where qubits are shuttled between segments for gate execution and qubit storage. We fine-tune pre-trained LLMs on examples from linear and branched one-dimensional shuttling architectures. Thus, we obtain a layout-independent compilation strategy that learns the required shuttling operations directly from data. Using benchmark circuits with up to 16 qubits, such fine-tuned LLMs can now generate valid schedules for shuttling architectures. Notably, we also obtain a valid schedule for a previously unseen four-way junction layout. This demonstrates that trained LLMs can generalize to layouts not encountered during training. For various architectures, LLM-based schedules improve upon state-of-the-art baseline compiler results, reducing the shuttling effort by up to 15%.

21.
bioRxiv (Bioinfo) 2026-06-21

DeepCDS: Ab initio coding sequence prediction in prokaryotic short reads

Accurate coding sequence prediction in short prokaryotic metagenomic reads remains challenging due to sequence fragmentation, unknown sequence origins, and sequencing errors. Here we introduce DeepCDS, a deep learning-based ab initio coding sequence predictor trained on short prokaryotic sequences with and without simulated Illumina-like sequencing errors. DeepCDS integrates ESM-2 protein language model embeddings with nucleotide-level information to predict complete and fragmented coding sequence regions. Benchmarking on 215 phylogenetically diverse prokaryotic organisms demonstrates that DeepCDS consistently outperforms current state-of-the-art methods in coding sequence detection, start and stop codon localization, and robustness to different sequencing error profiles, while remaining operational at shorter sequence lengths than existing tools support. These findings demonstrate that protein language models capture distinct signals relevant for nucleotide-level coding sequence detection, especially at very short lengths. Ultimately, DeepCDS may help uncover the functional potential of the vast microbial diversity that remains genomically uncharacterized.

22.
arXiv (math.PR) 2026-06-11

Patterned matrices with random walk entries

arXiv:2512.04612v3 Announce Type: replace Abstract: It is well known that the weak limit of a suitably scaled continuous-time random walk (CTRW) is the Brownian motion. We investigate the convergence of certain patterned random matrices whose entries are independent CTRWs and their time-changed versions, in a non-commutative probability framework. For the Wigner link function, the limits are free Brownian motion and its time-changed version driven by an inverse stable subordinator. For the symmetric circulant and the circulant with CTRW entries, we use their explicit eigenvalue expressions to define some empirical processes that converge weakly to a Brownian motion and a complex Brownian motion, respectively. For matrices with iid entries, and for elliptic matrices, the algebraic limits are equal in $*$-distribution to processes whose marginals are circular and elliptic variables, respectively. A random time-changed variant of these results is also established.

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

Topological Flow Matching

arXiv:2606.15897v1 Announce Type: cross Abstract: Flow matching is a powerful generative modeling framework, valued for its simplicity and strong empirical performance. However, its standard formulation treats signals on structured spaces, such as fMRI data on brain graphs, as points in Euclidean space, overlooking the rich topological features of their domains. To address this, we introduce topological flow matching, a topology-aware generalization of flow matching. We interpret flow matching as a framework for solving a degenerate Schrödinger bridge problem and inject topological information by augmenting the reference process with a Laplacian-derived drift. This principled modification captures the structure of the underlying domain while preserving the desirable properties of flow matching: a stable, simulation-free objective and deterministic sample paths. As a result, our framework serves as a drop-in replacement for standard flow matching. We demonstrate its effectiveness on diverse structured datasets, including brain fMRIs, ocean currents, seismic events, and traffic flows.

24.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

25.
bioRxiv (Bioinfo) 2026-06-11

Robust semi-supervised scRNA-seq integration from virtual adversarial learning

Single-cell RNA sequencing integration methods that rely solely on transcriptomic data often struggle to preserve fine-grained distinctions between closely related cell subtypes. As a result, cell populations that are separable in the raw data may become over-mixed after integration, reducing biological resolution and interpretability. Incorporating marker gene information can potentially address these issues; however, the variability and complexity of available marker sets limit their effective application. To address this, we introduce scCRAFT+, a semi-supervised integration model that innovatively incorporates marker gene information through Virtual Adversarial Training (VAT). By jointly optimizing marker-derived supervision and transcriptome-wide representations, VAT enforces local prediction smoothness among transcriptionally similar cells, improving robustness to noisy marker annotations while enhancing both integration quality and cell type auto-annotation. This targeted approach significantly enhances annotation accuracy and robustness, particularly when faced with incomplete or incorrect marker gene sets. Benchmarking shows that scCRAFT+ achieves consistently stronger performance than current unsupervised and supervised integration approaches, resulting in improved integration quality and biologically meaningful sub-cell type auto-annotations.