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

Neural Slack Variables for Shape Constraints

arXiv:2606.13803v1 Announce Type: new Abstract: Enforcing functional inequality constraints such as monotonicity and convexity in neural networks is a fundamental challenge in many industrial and scientific applications. Classical one-sided penalty methods, along with primal-dual methods gated by complementary slackness, provide constraint gradients only at violated locations, resulting in fragile satisfaction. Architectures that guarantee feasibility by construction, on the other hand, remain largely limited to elementary cases and impose additional inductive biases. We introduce neural slack variables, a deep learning native primal-side approach that converts constraint enforcement into a regression problem by coupling the primary network with a jointly learned auxiliary network. The auxiliary network serves as a valid target for the primary network's constraint quantities, inducing feasibility and regularity. Neural slack variables achieve zero measured violations on dense-grid monotonicity and convexity test cases, where penalty and primal-dual baselines leave residual violations, and enable arbitrage-free learning of volatility surfaces, an open industrial challenge in quantitative finance.

02.
arXiv (CS.CV) 2026-06-17

ReAge3D: Re-Aging 3D Faces with View Consistency

We present a novel framework for realistic and controllable 3D face re-aging which produces highly detailed, identity-preserving results. Existing 3D editing methods, while effective for coarse semantic changes, are not well suited for re-aging, as even small inconsistencies across re-aged 2D views can lead to over-smoothing of subtle but perceptually important age-related details. To address this challenge, we first introduce a 2D diffusion-based re-aging model, DiffReaging, trained on synthetically generated image pairs. We further propose a center-out editing propagation strategy that leverages this re-aging model to reconstruct multi-view-consistent re-aged images. Specifically, starting from a re-aged frontal pivot view, we reconstruct the remaining views through warping and our proposed Masked-DiffReaging process. By injecting existing content at every step of the diffusion process, Masked-DiffReaging ensures that the reconstructed regions remain coherent with existing pixels. The resulting consistent set of re-aged views supervises the optimization of the re-aged 3D representation. Our method outperforms existing 3D editing techniques both visually and quantitatively, enabling smooth, fine-grained control over age transformations in 3D face models.

03.
arXiv (math.PR) 2026-06-11

Additive Noise, Shift Recovery, and Signed Signals in the Cumulative Distribution Transform

arXiv:2606.11432v1 Announce Type: cross Abstract: The cumulative distribution transform (CDT) is a quantile-based transport representation that exactly linearizes one-dimensional translations of positive densities. We study how this structure behaves under additive perturbations and how it can be exploited for shift recovery. Under a local nondegeneracy condition, we derive a first-order expansion showing that additive noise in physical space induces a nonlocal perturbation in CDT space through the primitive of the noise, weighted by the reciprocal density. This yields an explicit description of transform-domain sensitivity and shows, in particular, that perturbations are amplified in low-density regions. When the physical-space perturbation is modeled as a centered Gaussian random field, the induced first-order CDT perturbation is again Gaussian, with an explicit covariance kernel. We then use this structure to study recovery in CDT coordinates. In the known-template setting, the transport shift is obtained by projection onto the constant mode, giving an explicit estimator together with exactness in the noiseless case and a stability bound under perturbations. In the unknown-template setting, multiple observations permit joint recovery of the shifts and a common template up to the natural constant-mode gauge, leading to a simple de-shift–and–average procedure. We also consider a signed-signal analogue based on the signed cumulative distribution transform (SCDT), where shifts are estimated numerically by feature matching and unknown templates are recovered by alternating alignment and averaging. Numerical experiments validate the perturbation analysis and illustrate effective recovery for both density-valued and signed signals.

04.
arXiv (CS.CV) 2026-06-18

Reasoning as Intersection: Consensus-Frame Alignment for Visual Focus in Video-MLLMs

Reinforcement learning has improved the reasoning ability of large language models, but applying outcome-only rewards to video multimodal large language models (Video-MLLMs) provides limited guidance on which visual evidence should support the answer. Inspired by multisensory integration, where consistent cues can enhance the salience and reliability of perceptual estimates, we introduce Consensus Frame GRPO (CF-GRPO), a temporal-annotation-free process-level reward framework for evidence-aware video reasoning. CF-GRPO constructs a consensus frame prior from intrinsic video cues, including temporal coverage, scene-transition cues, and query-conditioned visual relevance. It then computes a model-side frame-use score from visual and response representations and optimizes their agreement through the Consensus Frame Reward (CFR). With salience-aware sparse aggregation and distribution sharpening, CFR provides a high-contrast reward signal without requiring human temporal annotations. Experiments show that VideoCFR achieves competitive performance across complex video reasoning benchmarks and improves several metrics over representative Video-MLLM and RL baselines, while the consensus prior provides an interpretable view of the evidence frames emphasized during training. The implementation is available at https://github.com/1Pansy/VideoCFR.

05.
arXiv (CS.AI) 2026-06-11

Mind the Perspective: Let's Reason Recursively for Theory of Mind

arXiv:2606.11724v1 Announce Type: new Abstract: Theory of Mind (ToM) reasoning requires inferring agents' beliefs from partial and asymmetric observations, which remains an open challenge for LLMs. Existing prompting-based approaches improve ToM reasoning through observable-event filtering or temporal belief chains, without explicitly modeling nested beliefs. We introduce RecToM, an inference-time framework for ToM reasoning that models nested beliefs via recursive perspective construction. RecToM constructs each character perspective from the preceding character perspective along the character chain specified by the question, reducing higher-order belief questions to actual-world questions within the final constructed perspective. We further provide a KD45 analysis showing that RecToM's perspective construction induces a well-formed belief modality beyond simple event filtering. Experiments on ToM benchmarks, including Hi-ToM, Big-ToM, and FanToM, across multiple LLM backbones show that RecToM consistently outperforms recent advanced approaches, achieving state-of-the-art performance. Notably, RecToM reaches 100\% accuracy on Hi-ToM with GPT-5.4 and Qwen3.5, a benchmark requiring higher-order ToM reasoning.

06.
bioRxiv (Bioinfo) 2026-06-23

EnrichViz: An Interactive R Shiny Application for Visualization of Pathway Enrichment Results from Omics Data

Authors:

Pathway and functional enrichment analysis is a cornerstone of omics data interpretation, enabling researchers to map differentially expressed proteins or genes onto curated biological processes, signaling cascades, and molecular functions. While tools such as Ingenuity Pathway Analysis (IPA), g:Profiler, and Enrichr are widely used to generate ranked enrichment results, translating these tabular outputs into clear, publication-ready figures remains a time-consuming step that typically requires custom scripting and familiarity with visualization libraries, a significant barrier for researchers without a computational background. Here we present EnrichViz, a self-contained, browser-based R Shiny application that enables interactive, code-free visualization of pathway and functional enrichment results from quantitative proteomics, transcriptomics, and metabolomics experiments. EnrichViz accepts three standard CSV files as input, a normalized abundance matrix, a sample annotation or metadata file, and enrichment results from any platform that exports tabular output, and produces six complementary, publication-ready visualizations: bar and bubble plots for ranking enriched terms by significance, chord diagrams for exploring pathway-molecule connectivity, clustered heatmaps for displaying Z-score normalized expression patterns across experimental groups, and boxplots or violin plots for examining the abundance distribution of individual proteins, genes, or metabolites. The application supports both raw p-values and pre-transformed -log10(p) values through automatic detection, and all plot parameters are adjustable in real time through a graphical sidebar. Every figure can be exported as a high-resolution PNG file at 300 dpi. EnrichViz is implemented in R using the Shiny, ggplot2, pheatmap, and circlize packages, and is freely available at https://rgmilian.shinyapps.io/EnrichViz/

07.
arXiv (quant-ph) 2026-06-24

Discovery of connectivity-trainability trade-off of IQP Circuits for Hamiltonian Optimization

arXiv:2606.24264v1 Announce Type: cross Abstract: Instantaneous Quantum Polynomial-time (IQP) circuits are promising candidates for near-term quantum advantage due to the conjectured classical hardness of their sampling task. However, their capabilities for optimization remain largely unexplored. We present a systematic investigation of the performance and trainability of IQP circuits for Hamiltonian optimization. Our results reveal a trade-off between optimization performance and circuit connectivity, demonstrating that the circuit structure plays a key role in determining the ability of IQP circuits to reach low-energy states.

08.
bioRxiv (Bioinfo) 2026-06-16

RetroMol: Parsing a shared encoding from natural products and their biosynthetic gene clusters

Natural products such as polyketides and nonribosomal peptides (NRPs) are important sources of bioactive compounds, including many antibiotics. Many of them are assembled by modular enzyme complexes and further modified and diversified by tailoring reactions encoded by biosynthetic gene clusters (BGCs). Although natural products and their coding BGCs describe different data modalities of the same biochemical process, a unified language to jointly describe their biochemistry is lacking. Here we introduce a sequence-based representation of the core biosynthesis of modular natural products, which we call primary sequences, that bridges chemical structures and BGCs. We also present RetroMol, an algorithm that parses either natural product structures or their encoding BGCs into their primary sequences of natural product building blocks. RetroMol allows for similarity scoring between natural products and BGCs, enabling the retrieval of compounds, BGCs, and a combination of the two, based on their biosynthetic similarity. This can, for instance, be used to retrieve biosynthetically similar but structurally dissimilar compounds, or link natural products to candidate coding BGCs in large experimental datasets. We demonstrate the latter by rediscovering the nocardichelin B BGC as a proof of principle. We also exemplify the utility of biosynthetic similarity by showing various pairs of biosynthetically similar compounds with low structural similarity. Together, these results establish primary sequences as a shared biosynthetic encoding for natural product comparison and BGC prioritization.

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

Fantastic Pretraining Optimizers and Where to Find Them II: Hyperball Optimization

arXiv:2606.16899v1 Announce Type: new Abstract: Matrix based optimizers such as Muon can substantially speed up language model pretraining, but their gains over AdamW are observed to shrink as model size and data scale grow when using standard constant decoupled weight decay. We propose Hyperball, a simple optimizer wrapper that addresses this issue. Given a base optimizer such as Adam or Muon, Hyperball sets the Frobenius norms of weight matrices and their corresponding optimizer updates to fixed constants. On Qwen3 style models up to 1.2B parameters, Muon Hyperball achieves 20–30% token equivalent speedup over weight decay baselines. Hyperball also improves learning rate transfer across widths and depths compared to decoupled weight decay. This method is motivated by prior theory showing that training with weight decay leads to an equilibrium weight norm that only depends on the training hyperparameters. Through this mechanism, the weight decay then decides the angular learning rate, i.e. how fast the direction of the weight matrix changes.

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

CacheMuon: Using Temporal Preconditioning To Approximate Polar Factor

arXiv:2606.16371v1 Announce Type: new Abstract: Muon is an optimizer that computes updates using the polar factor of the momentum matrix and has shown strong empirical performance across a range of training settings. A key component of Muon is the Newton-Schulz iteration used to compute this polar factor. Although this avoids the cost of an exact singular value decomposition, it remains expensive in practice because it is applied at every optimization step. At the same time, the momentum matrix changes smoothly over training, suggesting strong temporal correlation in the corresponding polar factors. In this paper, we exploit this structure and propose CacheMuon, a temporal preconditioning method that reuses information from previous optimization steps to approximate the polar factor at the current step. This reduces redundant orthogonalization computation across iterations. We analyze CacheMuon as an inexact Muon update, with error controlled by fresh-solver error and cache staleness. Empirically, CacheMuon provides a controllable quality-efficiency frontier: conservative thresholds closely match fresh Muon on language-model and vision training while reducing orthogonalization FLOPs, whereas more aggressive thresholds yield larger arithmetic savings at the cost of modest validation-quality degradation.

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

GePBench: Evaluating Fundamental Geometric Perception for Multimodal Large Language Models

Geometric shapes play important roles in both physical world and human cognition. While multimodal large language models (MLLMs) have made significant advancements in visual understanding, their abilities to recognize geometric shapes and their spatial relationships, which we term geometric perception, are not explicitly and systematically explored. To address this gap, we introduce GePBench, a novel benchmark specifically designed to assess the geometric perception capabilities of MLLMs. Our extensive evaluations reveal that even the current state-of-the-art MLLMs exhibit significant deficiencies in geometric perception tasks. Furthermore, we show that models trained with GePBench data demonstrate considerable improvements on a wide range of downstream tasks, highlighting the critical role of geometric perception in enabling advanced multimodal applications. Our code and datasets are available at \href{https://github.com/Changhao-Xiang/GePBench}{https://github.com/Changhao-Xiang/GePBench}.

13.
arXiv (CS.AI) 2026-06-16

SorryDB: Can AI Provers Complete Real-World Lean Theorems?

arXiv:2603.02668v2 Announce Type: replace Abstract: We present SorryDB, a dynamically-updating benchmark of open Lean tasks drawn from 78 real world formalization projects on GitHub. Unlike existing static benchmarks, often composed of competition problems, hillclimbing the SorryDB benchmark will yield tools that are aligned to the community needs, more usable by mathematicians, and more capable of understanding complex dependencies. Moreover, by providing a continuously updated stream of tasks, SorryDB mitigates test-set contamination and offers a robust metric for an agent's ability to contribute to novel formal mathematics projects. We evaluate a collection of approaches, including generalist large language models, agentic approaches, and specialized symbolic provers, over a selected snapshot of 1000 tasks from SorryDB. We show that current approaches are complementary: even though an agentic approach based on Gemini Flash is the most performant, it is not strictly better than other off-the-shelf large-language models, specialized provers, or even a curated list of Lean tactics.

14.
Nature Medicine 2026-06-15

Blood signatures of cell type-specific aging forecast disease risk and resilience

Authors: Unknown Author

By measuring thousands of proteins in blood samples from over 60,000 people, we built molecular ‘clocks’ to estimate how fast cells age. Our analyses show that cell types age at different rates within the same person. Accelerated aging of specific cell types is associated with increased disease risk, whereas slower aging of others is linked to protection and improved survival.

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

iTryOn: Mastering Interactive Video Virtual Try-On with Spatial-Semantic Guidance

Video Virtual Try-On (VVT) aims to seamlessly replace a garment on a person in a video with a new one. While existing methods have made significant strides in maintaining temporal consistency, they are predominantly confined to non-interactive scenarios where models merely showcase garments. This limitation overlooks a crucial aspect of real-world apparel presentation: active human-garment interaction. To bridge this gap, we introduce and formalize a new challenging task: Interactive Video Virtual Try-On (Interactive VVT), where subjects in the video actively engage with their clothing. This task introduces unique challenges beyond simple texture preservation, including: (1) resolving the semantic ambiguity of interactions from standard pose information, and (2) learning complex garment deformations from video where interactive moments are sparse and brief. To address these challenges, we propose iTryOn, a novel framework built upon a large-scale video diffusion Transformer. iTryOn pioneers a multi-level interaction injection mechanism to guide the generation of complex dynamics. At the spatial level, we introduce a garment-agnostic 3D hand prior to provide fine-grained guidance for precise hand-garment contact, effectively resolving spatial ambiguity. At the semantic level, iTryOn leverages global captions for overall context and time-stamped action captions for localized interactions, synchronized via our novel Action-aware Rotational Position Embedding (A-RoPE). Extensive experiments demonstrate that iTryOn not only achieves state-of-the-art performance on traditional VVT benchmarks but also establishes a commanding lead in the new interactive setting, marking a significant step towards more dynamic and controllable virtual try-on experiences.

16.
Nature Biotechnology 2026-06-05

Multiplexed, precise genome engineering in monocots with twin prime editing systems

Authors:

Simultaneously introducing diverse genomic edits remains a challenge in crop genome engineering. Here we describe a twin prime editing-based knockout (TKO) system that installs stop codon clusters (SCCs) for precise translational termination with minimal in-frame mutations. TKO achieves knockout efficiencies of up to 70.5%, 58.6% and 75.1% in rice, maize and wheat protoplasts, respectively, and produces heritable knockout alleles in 96.8% of regenerated rice plants. In hexaploid wheat, TKO outperforms Cas9 4.2-fold in generating triple-homolog knockouts, largely by reducing in-frame mutations. Orthogonal TKO editors with sequence-divergent SCCs enable simultaneous knockout of up to ten genes without cross-interference. Integration of TKO with conventional prime editing establishes TRIM1 (TKO editor-enabled gene rupture and development of integrated multitype genome modification system) for simultaneous knockout and precise editing, achieving a 22.8% coediting of four genes in rice. TRIM2 extends this capacity to kilobase-scale modifications through a prime editor–recombinase system, enabling a 4.9-kb insertion (1.2% efficiency) and gene knockout (up to 79.8%) in protoplasts. Plant genome editing is multiplexed with twin prime editing.

17.
Nature (Science) 2026-06-23

How should I respond to race-based exclusion in my lab?

Authors:

A researcher in Europe feels left out of their team and held to different standards from their colleagues. How can they challenge exclusion without risking their position? A researcher in Europe feels left out of their team and held to different standards from their colleagues. How can they challenge exclusion without risking their position?

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

SciDef: Datasets and Tools for Automated Definition Extraction from Scientific Literature with LLMs

Scientific concepts are often defined inconsistently across papers, making it difficult to compare findings, reuse terminology, and build reliable downstream resources. We present SciDef, a resource suite for scientific definition extraction. The suite contains DefExtra, a benchmark of 268 human-validated author-stated definitions from 75 academic papers; DefSim, 60 human-labeled definition-pair similarity judgments; and an open LLM-based pipeline for PDF preprocessing, chunking, definition extraction, prompt optimization, and evaluation. We validate the resources by benchmarking 16 language models across prompting strategies and chunking schemes. The strongest set-level configuration achieves a score of 0.397, while the highest-coverage configuration matches at least one prediction to 86.4% of gold definitions but over-generates candidate definitions. We further show that an NLI-based matching metric agrees strongly with human DefSim judgments. These results position SciDef as a reusable benchmark and tooling layer for definition-centric literature analysis, while highlighting relevance-aware filtering as the key bottleneck for fully automatic definition extraction. Code & datasets are available at https://github.com/Media-Bias-Group/SciDef.

19.
arXiv (CS.AI) 2026-06-12

Counterfactual Credit Policy Optimization for Multi-Agent Collaboration

arXiv:2603.21563v5 Announce Type: replace Abstract: Collaborative multi-agent large language models (LLMs) can solve complex reasoning tasks by decomposing roles, but reinforcement learning for such systems is limited by credit assignment: shared terminal rewards obscure individual contributions and can encourage free-riding. We introduce two optimizer-agnostic credit assignment methods for converting joint outcomes into agent-specific learning signals. Counterfactual Credit for Policy Optimization (CCPO) estimates an agent's marginal contribution by comparing the realized joint outcome with a counterfactual outcome where that agent is removed. Self-Evaluated Credit for Policy Optimization (SEPO) uses constrained self- and peer-evaluations as a verifier-anchored credit signal while keeping the external task outcome dominant. Both operate at the reward-construction layer rather than as policy optimizers, producing role-specific rewards or advantages for GRPO, GSPO, or REINFORCE++. We instantiate these credit signals in a sequential Think–Solve setting and evaluate them on mathematical reasoning benchmarks. Results show that explicit credit assignment often improves dual-agent reasoning, especially on MATH500 and several out-of-distribution settings, while gains vary across models and datasets. Our code is available at: https://github.com/bhai114/ccpo.

20.
arXiv (CS.LG) 2026-06-16

Robust Transformer-Based One-Step Stock Index Forecasting via Shifted Data Augmentation

arXiv:2606.15701v1 Announce Type: new Abstract: Transformers have shown remarkable success in sequence modeling, yet their direct application to financial time series remains challenging due to noisy signals, short-memory dynamics, and distributional shifts. This paper proposes a modified Transformer architecture for one-step stock index forecasting, combined with advanced learning-rate scheduling and a novel Shifted Data Augmentation (SDA) technique. We evaluate the proposed framework on two benchmark stock index datasets, VN30 and S&P 500. Experimental results demonstrate that cosine annealing with warmup consistently improves forecasting accuracy over the generalized inverse-power scheduler. Furthermore, SDA substantially reduces forecasting errors and run-to-run variability while improving robustness to hyperparameter selection. The combination of cosine annealing scheduling and SDA achieved the best performance on both datasets, indicating that data augmentation can play a more important role than increasing model complexity in Transformer-based financial forecasting. These findings provide a practical and computationally efficient approach for robust stock index forecasting in noisy financial environments.

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

When Do We Need LLMs? A Diagnostic for Language-Driven Bandits

arXiv:2604.05859v2 Announce Type: replace Abstract: We study Contextual Multi-Armed Bandits (CMABs) for non-episodic decision-making problems where the context includes both textual and numerical information (e.g., recommendation systems, dynamic portfolio adjustments, offer selection; all frequent problems in finance). While Large Language Models (LLMs) are increasingly applied to these settings, utilizing LLMs for reasoning at every decision step is computationally expensive, and uncertainty estimates are difficult to obtain. To address this, we introduce LLMP-UCB, a bandit algorithm that derives uncertainty estimates from LLMs via repeated inference. However, our experiments demonstrate that lightweight numerical bandits operating on text embeddings (dense or Matryoshka) match or exceed the accuracy of LLM-based solutions at a fraction of their cost. We further show that embedding dimensionality is a practical lever on the exploration-exploitation balance, enabling cost-performance tradeoffs without prompt complexity. Finally, to guide practitioners, we propose a geometric diagnostic based on the arms' embeddings to decide when to use LLM-driven reasoning versus a lightweight numerical bandit. Our results provide a principled deployment framework for cost-effective, uncertainty-aware decision systems with broad applicability across AI use cases.

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

The Importance of Phase in Neural Representations: An Internal Oppenheim-Lim Test of Image Classifiers

Oppenheim and Lim (1981) showed that natural images stay recognizable when reconstructed from their Fourier phase alone, while the magnitude carries little of their identity. We ask whether trained image classifiers reproduce this asymmetry inside their hidden layers, and we test it causally: given two images, we transplant the phase of one onto the magnitude of the other at a chosen layer and record which image the prediction follows. In PRISM2D, GFNet, and ViT-B/16 the prediction follows the phase or sign donor, and deleting all image-specific magnitude barely moves accuracy, so identity rides on phase while image-specific magnitude is largely dispensable to the readout. ResNet-50 at first seems to break the pattern, because transplanting sign after its ReLUs does nothing; a fair intervention before the ReLU reveals a strong latent sign code in the late blocks, and a DC-only control shows the readout consumes a channel-wise spatial average. Controls rule out the trivial case in which magnitude simply stops depending on the image. The architectures therefore share a phase/sign identity code but expose it in different bases, set by rectification and readout geometry, which gives a mechanistic account of the texture–shape gap between CNNs and attention models.

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

EyeMVP: OCT-Informed Fundus Representation Learning via Paired CFP–OCT Pretraining

Color fundus photography (CFP) is the mainstay for large-scale retinal screening, yet its diagnostic capacity is constrained by the lack of depth-resolved structural information. Optical coherence tomography (OCT) provides cross-sectional retinal anatomy, but is less accessible in population-level screening. Here, we present EyeMVP, a cross-modal retinal foundation model that uses paired CFP–OCT pretraining to learn OCT-informed CFP representations. EyeMVP is pretrained on 674,893 strict same-eye same-day paired CFP–OCT image triples from 112,642 patients across eight hospitals in China. The model uses cross-modal masked reconstruction to enrich CFP representations with OCT-associated supervision, while requiring only CFP images at inference. To accommodate the non-aligned imaging geometry between en-face CFP and cross-sectional OCT, EyeMVP combines source-constrained cross-attention with CFP-derived structural masks. Across 16 downstream tasks, including classification, segmentation, few-shot adaptation, and cross-modal retrieval, EyeMVP outperforms representative retinal foundation models and shows consistent gains on tasks involving macular and optic nerve structure. For CFP-challenging macular diseases, EyeMVP achieves an AUROC of 0.948 for macular edema (vs.~0.852 for EyeCLIP) and 0.825 for myopic macular schisis. In an exploratory reader study, EyeMVP exceeds junior and intermediate ophthalmologist groups but does not reach senior ophthalmologist performance on macular edema, while showing numerically higher balanced accuracy than all reader groups on myopic macular schisis. These results suggest that pixel-level cross-modal reconstruction can enrich CFP representations with OCT-associated supervision, providing a practical route toward stronger CFP-based retinal analysis in screening settings.

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

Exploring Starts Are Not Enough: Counterexamples and a Fix for Monte Carlo Exploring Starts

arXiv:2606.15247v1 Announce Type: cross Abstract: The asymptotic behaviour of Monte Carlo Exploring Starts (MCES) is a long-standing open question in reinforcement learning, even in the tabular setting. We investigated the convergence properties of tabular MCES by constructing examples in which the algorithm converges to suboptimal solutions. This paper presents new counterexamples for both initial-visit and first-visit MCES and gives a convergence-restoring modification for the initial-visit case. We show that stable suboptimal solutions may exist for initial-visit MCES with sample-average updates even when greedy actions are updated more often than non-greedy actions on average. However, by scaling learning rates inversely to update frequencies on a state-by-state basis, convergence to optimality is guaranteed. Unlike previous uniformisation methods, this modification is applicable to large-scale problems that require approximating the estimated value function. We then extend the example to show that sample-average first-visit MCES may also converge to suboptimal solutions. This largely settles a fundamental open problem and shows that exploring starts alone do not guarantee convergence to optimality. More broadly, these results highlight that convergence depends critically on the relative size and frequency of updates applied to different actions, making the choice of learning rates and the balance between exploration and exploitation central to the analysis of MCES and the implementation of scalable Monte Carlo control methods.

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

MolE-RAG: Molecular Structure-Enhanced Retrieval-Augmented Generation for Chemistry

arXiv:2606.05693v2 Announce Type: replace Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained. To bridge this semantic and chemical knowledge gap, we propose MolE-RAG, a training-free, molecule-centric retrieval-augmented generation framework for LLM-based molecular property prediction. MolE-RAG augments each prediction with three complementary sources of inference-time context: retrieved chemistry literature, molecule-specific information including compound synonyms, identifiers, functional group annotations, and physicochemical descriptors, and structurally similar molecules retrieved from the training set. We evaluate MolE-RAG across nine molecular property prediction tasks using proprietary, chemistry-specialized, and open-source LLMs. Across general-purpose LLMs, MolE-RAG improves ROC-AUC by up to 28 percentage points on classification tasks and reduces regression RMSE by up to 67% relative to a SMILES-only baseline. We further find that the utility of each context source varies across models and tasks, with different models benefiting most from textual retrieval, molecular context, or structural retrieval. These results suggest that molecule-centric retrieval can improve LLM-based molecular property prediction without model fine-tuning while providing a flexible framework for integrating heterogeneous chemical knowledge at inference time.