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01.
arXiv (CS.LG) 2026-06-16

Zero-order Parameter-free Optimization for LMO-based Methods: Novel Approach for Efficient Fine-tuning

arXiv:2606.14970v1 Announce Type: new Abstract: Fine-tuning large language models (LLMs) has become a central application of modern optimization, enabling pretrained models to adapt to diverse downstream tasks and domain-specific data. A major obstacle in large-scale fine-tuning is the memory overhead of backpropagation, which requires storing activations, gradients, and optimizer states. Zeroth-order (ZO) optimization offers a memory-efficient alternative, but its performance is highly sensitive to the stepsize and smoothing parameter, often requiring costly task-specific tuning. Parameter-free (PF) optimization addresses this issue by adapting algorithmic parameters without prior knowledge of problem-dependent constants. Moreover, large-scale fine-tuning can benefit from geometry-aware updates that account for the heterogeneous structure of parameter blocks, which can be modeled through methods that exploit linear minimization oracle (LMO). In this work, we study PF adaptation for LMO-based ZO optimization and introduce $\texttt{AdaNAGED}$, a method that unifies gradient-free training, adaptive tuning, and non-Euclidean update geometry. We establish convergence guarantees and validate the method on large-scale LLM fine-tuning task with $\texttt{OPT}-1.3\mathrm{B}$ model.

02.
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.

03.
arXiv (CS.CL) 2026-06-18

Output Vector Editing for Memorization Mitigation in Large Language Models

Large language models memorize and reproduce sequences from their training data, creating privacy, copyright, and security risks. Existing neuron-level mitigation methods equate editing with zeroing out neuron activations, but the activation only controls whether a neuron engages; the output vector is what writes to the residual stream and, through superposition, encodes multiple features. We propose output vector editing, a constrained-optimization weight edit that locates a small set of MLP neurons responsible for a memorized continuation and minimally modifies their output vectors to introduce a distractor in vocabulary space, redirecting their residual-stream contributions while leaving activations unchanged. Evaluating on four models from 360M to 7B parameters (SmolLM-360M, OLMo-1B, OLMo-7B, Llama2-7B), we center on OLMo-7B (whose open weights and pretraining corpus enable systematic mining) and mine 6831 memorized sequences, achieving up to 87.9% suppression. The 2.7$\times$ gap over zero ablation on the same located neurons shows the suppression comes from the output-vector edit, not localization alone. Four edit modes span a spectrum from aggressive suppression to minimal redirection; in ensemble they cover 96.5% of memorized sequences, while our recommended single-mode configuration reaches 81.5% with no catastrophic locality failures. We further identify a mechanistic boundary at ${\sim}14%$ of sequences unreachable by MLP-only editing; while these failures are not attention-driven overall, ablating the top contributing attention heads recovers 60–64% of them, with stronger recovery on continuations that copy tokens from the prefix, positioning attention as a complementary fallback rather than a primary mechanism. Edit mode ordering and the success-locality trade-off transfer across all four models, with success rates scaling with model size rather than family.

04.
arXiv (CS.AI) 2026-06-15

From Sorting Algorithms to Scalable Kernels: Bayesian Optimization in High-Dimensional Permutation Spaces

arXiv:2507.13263v4 Announce Type: replace-cross Abstract: Bayesian Optimization (BO) is a powerful tool for black-box optimization, but its application to high-dimensional permutation spaces is severely limited by the challenge of defining scalable representations. The current state-of-the-art BO approach for permutation spaces relies on an exhaustive $\Omega(n^2)$ pairwise comparison, inducing a dense representation that is impractical for large-scale permutations. To break this barrier, we introduce a novel framework for generating efficient permutation representations via kernel functions derived from sorting algorithms. Within this framework, the Mallows kernel can be viewed as a special instance derived from enumeration sort. Further, we introduce the Merge Kernel , which leverages the divide-and-conquer structure of merge sort to produce a compact, $\Theta(n\log n)$ to achieve the lowest possible complexity with no information loss and effectively capture permutation structure. Our central thesis is that the Merge Kernel performs competitively with the Mallows kernel in low-dimensional settings, but significantly outperforms it in both optimization performance and computational efficiency as the dimension $n$ grows. Extensive evaluations on various permutation optimization benchmarks confirm our hypothesis, demonstrating that the Merge Kernel provides a scalable and more effective solution for Bayesian optimization in high-dimensional permutation spaces, thereby unlocking the potential for tackling previously intractable problems such as large-scale feature ordering and combinatorial neural architecture search.

05.
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%.

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

Corpus Augmentation for Sign Language Translation via LLM-Guided Video Stitching

Sign language translation (SLT) converts sign language video into spoken language text and holds significant promise for improving accessibility and enabling communication between signing and non-signing communities. While large weakly-aligned datasets have enabled pre-training at scale and gloss-free methods have reduced reliance on expert annotation, high-quality parallel sign video-text pairs for fine-tuning remain scarce, limiting generalisation on long-tail vocabulary and unseen constructions. We propose a corpus augmentation approach that requires no additional human annotation, external sign-language video corpora, or generative video models, relying only on the existing gloss-annotated training corpus and an LLM for sentence generation: per-gloss clips are extracted from training videos via CTC forced-alignment, novel gloss-sentence pairs are generated by a corpus-anchored LLM, and synthetic sequences are assembled through random sentence sampling and clip assignment. The resulting synthetic RGB video-text pairs are architecture-agnostic at the downstream training stage and can be consumed directly by RGB-based SLT models, or converted into pose or feature representations by pipelines that derive such inputs from video. Sincan et al. re-evaluated five recent gloss-free methods under strictly identical conditions; the largest verified gain over the GFSLT-VLP baseline was only 0.98 BLEU-4. Our augmentation, applied within the same framework, achieves +2.92 BLEU-4 without any change to architecture or training protocol. We further identify that synthetic data harms vision-language pretraining despite improving its objectives, and that optimising clip transitions for visual smoothness is counter-productive under L2-based criteria; we propose that abrupt boundaries may act as a form of implicit regularisation. Code is available at https://github.com/robizso/slt-datagen.

07.
arXiv (CS.AI) 2026-06-18

Sparsity Curse: Understanding RLVR Model Parameter Space from Model Merging

arXiv:2606.18521v1 Announce Type: cross Abstract: Reinforcement Learning with Verifiable Reward (RLVR) has emerged as a powerful post-training paradigm that surpasses Supervised Fine-Tuning (SFT) in eliciting reasoning intelligence and resisting catastrophic forgetting. Recent studies further reveal that RLVR induces highly sparse and off-principal parameter updates compared to SFT. This naturally raises the question: does such sparsity make RLVR models more amenable to model merging? If so, model merging would offer a scalable, training-free path to aggregate diverse reasoning capabilities from independently trained RLVR models. Surprisingly, we find the opposite, uncovering a sparsity curse: the sparse RLVR updates are spread farther apart in parameter space, forming near-orthogonal shortcuts that make aggregation inherently fragile. This is likely rooted in the stochasticity of RL optimization and the diversity of emergent reasoning patterns. Unlike SFT models that converge to shared, flat basins and merge naturally, RLVR models suffer severe degradation under standard merging methods. Through systematic empirical analysis of the update geometry, we characterize the mechanisms behind this failure and propose Sensitivity-aware Resolving Merging (SAR-Merging), a merging recipe tailored for the unique structure of RLVR parameter spaces. SAR-Merging resolves conflicts in overlapping update regions via Fisher Information-based sensitivity arbitration, followed by magnitude-aware sparsification and rescaling to preserve fragile reasoning pathways. Experiments on mathematical and coding benchmarks demonstrate that SAR-Merging substantially outperforms existing merging methods on RLVR models, enabling both single-task enhancement and multi-capability fusion.

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

ASTER: Latent Pseudo-Anomaly Generation for Unsupervised Time-Series Anomaly Detection

Time-series anomaly detection (TSAD) is critical in domains such as industrial monitoring, healthcare, and cybersecurity, but it remains challenging due to rare and heterogeneous anomalies and the scarcity of labelled data. This scarcity makes unsupervised approaches predominant, yet existing methods often rely on reconstruction or forecasting, which struggle with complex data, or on embedding-based approaches that require domain-specific anomaly synthesis and fixed distance metrics. We propose ASTER, a framework that generates pseudo-anomalies directly in the latent space, avoiding handcrafted anomaly injections and the need for domain expertise. A latent-space decoder produces tailored pseudo-anomalies to train a Transformer-based anomaly classifier, while a pre-trained LLM enriches the temporal and contextual representations of this space. Experiments on three benchmark datasets show that ASTER achieves state-of-the-art performance and sets a new standard for LLM-based TSAD.

09.
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.

10.
arXiv (math.PR) 2026-06-15

Upper tails for irregular graphs beyond the mean-field regime

arXiv:2606.14564v1 Announce Type: new Abstract: Let $G_{n,p}$ be the binomial random graph of density $p$ and let $X_H$ be the number of copies of a fixed graph $H$ in $G_{n,p}$. We prove asymptotically tight bounds on the logarithmic upper-tail probability of $X_H$ whenever $H$ is a connected, irregular graph with maximum degree $\Delta \ge 2$ and $p \ge n^{-1/\Delta - \varepsilon_H} (\log n)^{\omega(1)}$ for an explicit $\varepsilon_H >0$. These bounds are expressed in terms of a new variational problem that generalises the combinatorial optimisation problem arising from the naïve mean-field approximation. This new variational problem includes an entropy term that corresponds to the large number of embeddings of certain highly structured graphs in $K_n$. For a certain class of irregular graphs $H$ that we call stable, we show that this description of the upper-tail probability is valid in a range of densities that is optimal up to a poly($\log\log n$) factor. For a further subclass of stable graphs, which includes all irregular complete bipartite graphs, we show that this range of densities is optimal up to a multiplicative constant.

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

JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

arXiv:2606.23745v1 Announce Type: cross Abstract: We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmacophore geometry and molecular structure and decodes this into combinatorial synthesis routes at scale. Across 18 protein targets, it generates focused libraries that outperform random and diversity-based baselines in predicted binding affinity, pharmacophore recovery, and sample efficiency, without target-specific retraining. JEDEL enables a shift from virtual molecule generation to experimentally deployable library design.

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

BioMedArena: An Open-source Toolkit for Building and Evaluating Biomedical Deep Research Agents

arXiv:2605.06177v2 Announce Type: replace Abstract: Reproducing and comparing deep research agents today is hard: the same backbone evaluated on the same benchmark can report different accuracies across papers because the harness and tool registry differ, and integrating a new model into a comparable evaluation surface costs weeks of model-specific engineering. These are symptoms of a broader reproducibility problem in deep research agent research. Here, we introduce BioMedArena, an open-source toolkit that addresses this reproducibility gap and provides an arena for comparing deep research agents under a shared evaluation environment. BioMedArena decouples six layers of biomedical agent evaluation – benchmark loading, tool exposure, tool selection, harness mode, context management, and scoring – and exposes 166 biomedical benchmarks and 75 biomedical tools across 9 functional families. Adding a new model, benchmark, or tool can be accomplished with a few-line provider adapter. Beyond evaluation infrastructure, BioMedArena ships a library of high-quality reference components: 6 agent harnesses (including our proposed Mutual-Evolve) and 6 context-management strategies, any of which can be equipped on any backbone. Equipping these components substantially improves all 12 backbones; on each of 8 representative biomedical benchmarks, the best equipped backbone surpasses prior state-of-the-art (SOTA), by 15.01 percentage points on average. The toolkit, configurations, and per-task traces are available at https://github.com/AI-in-Health/BioMedArena.

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

SproutRAG: Attention-Guided Tree Search with Progressive Embeddings for Long-Document RAG

Retrieval-augmented generation (RAG) systems must balance retrieval granularity with contextual coherence, a challenge that existing methods address through LLM-guided chunking, single-level context expansion, or hierarchical summarization. These approaches variously depend on costly LLM calls during indexing or retrieval, limit context aggregation to a single granularity level, or introduce information loss through summarization. We present SproutRAG, an attention-guided hierarchical RAG framework that addresses this trade-off by organizing sentence-level chunks into progressively larger but semantically coherent units, using learned inter-sentence attention to construct a binary chunking tree. Unlike prior approaches that rely on external LLMs, fixed context expansion, or lossy summarization, SproutRAG learns which attention heads and layers best capture semantic document structure, enabling multi-granularity retrieval without additional LLM calls or compressed summaries. At retrieval time, SproutRAG uses hierarchical beam search to retrieve candidates at multiple granularities, capturing multi-sentence relevance beyond flat retrieval. The framework is trained end-to-end with a joint objective that improves both embeddings and tree structure. Experiments across four benchmarks spanning scientific, legal, and open-domain settings demonstrate that SproutRAG improves information efficiency (IE) by 6.1% on average over the strongest baseline. Code is available on https://github.com/AmirAbaskohi/SproutRAG.

14.
PLOS Medicine 2026-05-12

Social contact patterns in the United Kingdom following the COVID-19 pandemic: The Reconnect cross-sectional survey

by Lucy Goodfellow, Billy J. Quilty, Kevin van Zandvoort, W. John Edmunds Background Close-contact and respiratory infectious diseases are spread through social interactions. Measuring these interactions has transformed our ability to understand transmission and control these infections. Social contact patterns were disrupted during the COVID-19 pandemic and have been affected by wider demographic, cultural, and workplace changes since then. Methods and findings To estimate post-pandemic social contact patterns in the United Kingdom, we conducted a cross-sectional social contact survey from November 2024 to March 2025 on a nationally representative sample of participants. Interactions were captured by age, gender, and across socioeconomic status (SES) and ethnic groups. We calculated the mean number of daily contacts and contact matrices, stratified by variables of interest, using a negative binomial regression model weighted by age, gender, ethnic group, and weekday/weekend. 13,238 participants were recruited, 3,019 of whom were aged under 18 years old; survey response rates were 36% and 27% for adults and children, respectively. The mean number of daily contacts was 9.1 (95% confidence interval (CI): 8.7, 9.5); this figure was 13.8 (95% CI: 12.8, 14.9) for children, and 7.8 (95% CI: 7.4, 8.2) for adults. Higher numbers of contacts were positively associated with employment, household income, and educational qualifications held. Contact matrices showed high levels of age-assortativity, as well as inter-generational contacts in the home. Contacts were assortative between ethnic groups and SES in all settings; this effect was strongest between ethnic groups in the home, and between SES in the workplace. We constructed socially-stratified next-generation matrices for a novel respiratory pathogen, projecting that the majority White ethnic group would account for the largest share of new infections (76.7% (95% CI: 75.5, 77.9) of cases), but that per-capita infection risk would disproportionately affect minority ethnic groups, with the risk for the Black population being 2.27 (95% CI: 2.06, 2.51) times that of the White population. This study may be limited by the inherent recall biases and reporting fatigue involved with self-reporting contacts. Conclusions This study provides crucial data to inform post-pandemic mathematical models of infectious disease transmission, and allows ethnicity and SES to be incorporated in such models.

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

Adaptive inference and function vectors in deep transformers

arXiv:2606.16694v1 Announce Type: cross Abstract: Transformers are widely used as a general-purpose substrate for learning complex correlations between a large collection of coupled variables, but their internal mechanisms have remained mysterious. We introduce a theory of a deep transformer as a mean-field interacting system that implements distributed inference, subject to constraints on communication, locality and depth. We show that such a system can exploit internal state representations ('function vectors') to infer a latent context variable at increasingly finer scales over its layers. In an in-context regression task, the theory predicts a non-trivial relationship between non-Gaussian, hierarchical structure in the latent context variable, and transformer depth. Predictions are tested using constrained linear attention transformers and demonstrate adaptive inference in deep architectures. Feedforward blocks and depth enable transformers to implement a much richer class of in-context learning algorithms than previously described.

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

REVEAL++: Differentiable Phenotypic Grouping for Vision-Language Retinal Modeling of Alzheimer's Disease Risk

arXiv:2606.19522v1 Announce Type: new Abstract: The retina offers a noninvasive window into neurodegenerative disease, capturing subtle structural patterns associated with a risk of future cognitive decline. Vision-language alignment frameworks such as REVEAL have shown that pairing retinal fundus images with structured clinical risk narratives improves early prediction of Alzheimer's disease (AD). A key design choice in these approaches is the use of phenotypic grouping, where individuals with similar risk profiles are treated as multi-positive pairs during contrastive learning. However, existing methods operationalize phenotypic similarity as a discrete construct, relying on hard group assignments that impose rigid supervision and decouple group formation from representation learning. We propose a continuous formulation of phenotypic structure within contrastive learning. Rather than assigning samples to fixed clusters, we model inter-subject similarity as a differentiable weighting function derived from intra-modality embedding similarities in both retinal images and risk profiles. These weights define soft multi-positive relationships through a continuous aggregation operator, enabling graded supervision that reflects the spectrum nature of disease risk. We further introduce a soft-target contrastive objective that jointly learns cross-modal alignment and phenotypic structure in an end-to-end manner. Evaluated on UK Biobank retinal imaging data for incident AD prediction, the proposed framework consistently outperforms discrete group-based contrastive learning and standard vision-language baselines. By treating phenotypic similarity as a learnable, continuous signal rather than a fixed grouping rule, our approach provides a principled and robust foundation for population-scale neurodegenerative risk modeling from multi-modal retinal and clinical data.

17.
arXiv (CS.LG) 2026-06-15

When Language Representations Interact: Separability and Cross-Lingual Effects in LLMs

arXiv:2606.14347v1 Announce Type: new Abstract: Large language models exhibit strong multilingual capabilities, however, their internal representations are difficult to interpret. Understanding these interactions is important for ensuring reliable behavior in multilingual systems. Recent work has shown that causal-geometric structure can explain how certain concepts are encoded as approximately linear and separable directions, but whether this framework extends to multilingual models, where language identity is correlated and hierarchical, is underexplored. We apply causal-geometric analysis to multilingual LLMs, studying 28 bilingual contrasts across three models, allowing us to analyze when languages behave as approximately independent factors and when structured dependencies persist. We find evidence that language concepts admit stable linear representations that are largely separable under a covariance-adjusted (causal) inner product, with structured deviations reflecting linguistic similarity. Moreover, languages within the same family (such as Germanic or Romance) exhibit a simplex-like geometric structure, suggesting hierarchical organization. These results extend causal-geometric interpretability to multilingual settings and provide insight into how separability and similarity may exist in multilingual LLM representations, motivating interpretability analyses that diagnose when and how structured dependencies between concepts can be anticipated. This has implications for trustworthy deployment, as residual structure between languages may lead to unintended cross-lingual effects when models are monitored or intervened upon.

18.
arXiv (math.PR) 2026-06-24

Scheduling jobs with unknown size distribution in a M/G/1 queue: the shifted empirical Gittins

arXiv:2606.24703v1 Announce Type: new Abstract: In this paper we consider a M/G/1 queue for which we want to minimize the expected response time. We show how to compute indices from $n$ samples of the job size distribution such that the corresponding index policy is asymptotically optimal as $n$ grows. This construction is based on a discretization of the bounded support of the job size distribution and a shift of the samples to their nearest discrete point to the right. We show that the Gittins index of the empirical distribution of these shifted samples is close to the Gittins index of the original distribution. This translates to the asymptotic optimality of the corresponding index policy for minimizing the expected response time. Numerical comparison with other approaches further confirm the efficiency of our approach.

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

Agent Skill Evaluation and Evolution: Frameworks and Benchmarks

The growth of agent skills has transformed how agentic systems are built, evaluated, and deployed. As skill libraries continue to scale, rigorous evaluation becomes critical to ensuring their utility, quality, and safety in real-world applications. Consequently, the field is undergoing an emerging paradigm shift from isolated skill creation to automated, evaluation-driven skill evolution. In this survey, we systematically examine the landscape of skill evolution and evaluation beyond foundational skill creation. We categorize evolution into four distinct paradigms, spanning execution feedback, trajectory distillation, compression, and reinforcement learning, showing how each element contributes to improving skill utility and reliability. We also provide an analysis of six skill-centric benchmark categories, identifying structural gaps in benchmark coverage, trade-offs, and metric richness to advance skill research. Finally, we identify open directions for building skill ecosystems that are generalizable, efficient, and verifiably safe. The project URL is https://github.com/Cassie07/AgentSkill_Survey

20.
PLOS Computational Biology 2026-06-01

Challenges and progress in RNA velocity: Comparative analysis across multiple biological contexts

Authors:

by Sarah Ancheta, Leah Dorman, Guillaume Le Treut, Abel Gurung, Greg Huber, Loïc A. Royer, Alejandro Granados, Merlin Lange Single-cell RNA sequencing is revolutionizing our understanding of cell state dynamics, allowing researchers to capture and quantify the transcriptomic profile of a single cell at a specific timepoint. Among the computational techniques used to predict cellular trajectories, RNA velocity has emerged as a predominant tool for modeling transcriptional dynamics. RNA velocity leverages the mRNA maturation process to generate velocity vectors that predict the likely future state of a cell, offering insights into cellular differentiation, aging, and disease progression. Although this technique has shown promise across biological fields, the performance accuracy varies depending on the RNA velocity method and dataset. We established a comparative pipeline and analyzed the performance of five RNA velocity methods on three datasets based on local consistency, method agreement, identification of driver genes, and robustness to sequencing depth. This benchmark provides a resource for scientists to understand the strengths and limitations of different RNA velocity methods.

21.
bioRxiv (Bioinfo) 2026-06-08

DDI_single: Single-Sequence-Based Protein Domain Assembly

Authors:

Domains are the basic units of protein structure and function. Appropriate inter-domain organization is critical to enable cooperative execution of multiple related functions. It is thus a crucial step to determine the full-length structure of multi-domain proteins for the purpose of elucidating their functions and designing new drugs to regulate these functions. Existing structure prediction algorithms are generally better at solving the internal conformation of domains, rather than modeling the relative positions between domains. To address the challenge of accurately determining multi-domain protein conformations, we develop a single-sequence-based domain assembly algorithm called DDI_single. DDI_single directly extracts features from the amino acid sequence using the protein language model ESM-1b, and accurately predicts the interactions between residue pairs of structural domains through a novel gated cross-attention module, thus achieving the correct assembly of structural domains. With the knowledge of domain definition, DDI_single achieves more than 20% higher accuracy in the task of predicting the relative distances of residue pairs between domains than that of the single-sequence-based structure prediction algorithm trRosettaX_single. When assembling domains with known spatial conformations, DDI_single correctly assembles 74.4% of the samples in the test set (TM-score>0.5). When assembling domains with unknown spatial conformations, in cases where the internal spatial conformations of domains are correctly modeled, DDI_single correctly assembles 73.9% of the samples.

22.
arXiv (quant-ph) 2026-06-15

Interpreting Bohm-like quantum potentials in "Computing quantum waves exactly from classical action"

arXiv:2605.20443v3 Announce Type: replace Abstract: The recent posting arXiv:2605.02621 [14], commenting on the article rspa.2025.0413 [7], argues that the proof of Lemma 3.1 in [7] is missing the spatial derivative of the density, which would lead to a Bohm-like quantum potential. This technical note shows why the propagated density is independent of space in the Feynman propagator construction of Lemma 3.1. This is done by extending the proof of Lemma 3.1 explicitly with Bohm-like quantum potential terms along the stationary action paths, and then showing that these terms are exactly zero. In [7], this property can also be verified directly on most examples (double slit, Aharonov-Bohm, potential well, harmonic oscillator, tunneling, EPR, QED), as well as in the derivations of the Pauli, Dirac, and Maxwell equations. For more general nonlinear actions, a time rescaling may be required to guarantee this space independence along stationary paths. In the hydrogen atom example, this time rescaling can be computed in closed form. In contrast to the general wave of the Madelung solution [9] Lemma 3.1 of [7] is defined first for a propagator, and a general wave is then constructed in a second step. Recall that a propagator is a specific quantum wave, which is initialized at $t=0$ with a Dirac impulse at a given initial position or momentum. In turn, a general wave is constructed in a second step by superposing a distribution of initial conditions using the propagator. This key difference is why the Bohm-like quantum potential terms disappear in the construction [7] (specifically, in the first step) while the Bohm potential in the Madelung analysis does not. This fundamental difference is also consistent with the fact that the wave construction in [7] extends naturally to relativistic contexts, while Bohmian non-locality notoriously prevents such extensions. Keywords - Response to arXiv:2605.02621, in relation to rspa.2025.0413

23.
arXiv (CS.LG) 2026-06-19

A Model-Driven Approach for Developing Families of Reinforcement Learning Environments

arXiv:2606.20324v1 Announce Type: cross Abstract: Virtual training environments are software-intensive systems in which reinforcement learning (RL) agents learn, adapt, and demonstrate meaningful behavior. Virtual training environments offer a safe and cost-efficient alternative to training agents in real-world settings. However, to converge, most realistic RL problems require training in multiple, mostly similar but slightly different environments - i.e., families of environment variants. The typical development process of environment families is a labor-intensive and error-prone manual endeavor that does not scale well. To alleviate these issues, in this paper, we propose a model-driven approach for developing families of RL training environments. To obtain the family of environments, we develop an approach and prototype tool. In our approach, a hybrid genetic algorithm - a combination of population-based global search and heuristic local search - generates environment families. Mutations and constraints are expressed as model transformations and are operationalized into a search process by a state-of-the-art model transformation engine. We demonstrate the soundness of our approach in a wildfire mitigation scenario and curriculum learning - a particular learning paradigm that relies on environment families.

24.
arXiv (CS.LG) 2026-06-19

Learning to Emulate Chaos: Adversarial Optimal Transport Regularization

arXiv:2604.21097v2 Announce Type: replace-cross Abstract: Chaos arises in many complex dynamical systems, from weather to power grids, but is difficult to accurately model with data-driven methods such as machine learning emulators. While emulators are promising tools for accelerating simulations and solving inverse problems, they still struggle to learn chaotic dynamics, where sensitivity to initial conditions renders exact long-term forecasts infeasible, especially given noisy data. Recent work instead trains emulators to match the statistical properties of chaotic attractors, but these approaches often rely on handcrafted summary statistics or large, diverse multi-environment datasets. In this work, we propose a family of adversarial optimal transport objectives that can jointly learn high-quality summary statistics and a physically consistent emulator from a single noisy trajectory. We theoretically analyze and experimentally validate a Sinkhorn divergence formulation (2-Wasserstein) and a WGAN-style dual formulation (1-Wasserstein) of our approach. Numerical experiments across a variety of chaotic systems, including ones with high-dimensional spatiotemporal chaos, show that emulators trained using our proposed objectives have significantly improved long-term statistical fidelity.

25.
arXiv (CS.CL) 2026-06-19

NIM4-ASR: Towards Efficient, Robust, and Customizable Real-Time LLM-Based ASR

Integrating large language models (LLMs) into automatic speech recognition (ASR) has become a mainstream paradigm in recent years. Although existing LLM-based ASR models demonstrate impressive performance on public benchmarks, their training remains predominantly data-driven, leaving key practical challenges insufficiently addressed – particularly limited downward scalability in resource-constrained deployments and hallucinations under acoustically challenging conditions. To address these issues, we present NIM4-ASR, a production-oriented LLM-based ASR framework optimized for both efficiency and robustness. Grounded in a principled delineation of functional roles between the encoder and the LLM, we redesign the multi-stage training paradigm to align each module with its intended capability boundary. Specifically, we reformulate the pre-training architecture and objective to mitigate the modality gap and improve parameter efficiency; introduce an iterative asynchronous SFT stage to preserve acoustic fidelity and constrain representation drift; and design an ASR-specialized reinforcement learning stage to further enhance recognition quality and robustness. We additionally incorporate a suite of production-oriented optimizations, including robustness under noisy and silent conditions, real-time streaming inference, and hotword customization via retrieval-augmented generation (RAG). Experiments show that NIM4-ASR achieves state-of-the-art performance on multiple public benchmarks with merely 2.3B parameters, while substantially outperforming larger-scale competitors on internal benchmarks – particularly in entity-intensive real-world scenarios. NIM4-ASR further supports million-scale hotword customization via RAG with sub-millisecond retrieval latency, enabling efficient adaptation to emerging entities and personalized user requirements.