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 Deep Learning


Mesh-Informed Neural Operator : A Transformer Generative Approach

arXiv.org Artificial Intelligence

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.


Reinforcement Learning Teachers of Test Time Scaling

arXiv.org Artificial Intelligence

Training reasoning language models (LMs) with reinforcement learning (RL) for one-hot correctness inherently relies on the LM being able to explore and solve its task with some chance at initialization. Furthermore, a key use case of reasoning LMs is to act as teachers for distilling new students and cold-starting future RL iterations rather than being deployed themselves. From these considerations, we introduce a new framework that avoids RL's exploration challenge by training a new class of Reinforcement-Learned Teachers (RLTs) focused on yielding the most effective downstream distillation. RLTs are prompted with both the question and solution to each problem, and tasked to simply "connect-the-dots" with detailed explanations tailored for their students. We train RLTs with dense rewards obtained by feeding each explanation to the student and testing its understanding of the problem's solution. In practice, the raw outputs of a 7B RLT provide higher final performance on competition and graduate-level tasks than existing distillation and cold-starting pipelines that collect and postprocess the reasoning traces of orders of magnitude larger LMs. Furthermore, RLTs maintain their effectiveness when training larger students and when applied zero-shot to out-of-distribution tasks, unlocking new levels of efficiency and re-usability for the RL reasoning framework. Code available at: https://github.com/SakanaAI/RLT


RoboCerebra: A Large-scale Benchmark for Long-horizon Robotic Manipulation Evaluation

arXiv.org Artificial Intelligence

Recent advances in vision-language models (VLMs) have enabled instruction-conditioned robotic systems with improved generalization. However, most existing work focuses on reactive System 1 policies, underutilizing VLMs' strengths in semantic reasoning and long-horizon planning. These System 2 capabilities-characterized by deliberative, goal-directed thinking-remain under explored due to the limited temporal scale and structural complexity of current benchmarks. To address this gap, we introduce RoboCerebra, a benchmark for evaluating high-level reasoning in long-horizon robotic manipulation. RoboCerebra includes: (1) a large-scale simulation dataset with extended task horizons and diverse subtask sequences in household environments; (2) a hierarchical framework combining a high-level VLM planner with a low-level vision-language-action (VLA) controller; and (3) an evaluation protocol targeting planning, reflection, and memory through structured System 1-System 2 interaction. The dataset is constructed via a top-down pipeline, where GPT generates task instructions and decomposes them into subtask sequences. Human operators execute the subtasks in simulation, yielding high-quality trajectories with dynamic object variations. Compared to prior benchmarks, RoboCerebra features significantly longer action sequences and denser annotations. We further benchmark state-of-the-art VLMs as System 2 modules and analyze their performance across key cognitive dimensions, advancing the development of more capable and generalizable robotic planners.


Learning Beyond Experience: Generalizing to Unseen State Space with Reservoir Computing

arXiv.org Artificial Intelligence

Machine learning techniques offer an effective approach to modeling dynamical systems solely from observed data. However, without explicit structural priors -- built-in assumptions about the underlying dynamics -- these techniques typically struggle to generalize to aspects of the dynamics that are poorly represented in the training data. Here, we demonstrate that reservoir computing -- a simple, efficient, and versatile machine learning framework often used for data-driven modeling of dynamical systems -- can generalize to unexplored regions of state space without explicit structural priors. First, we describe a multiple-trajectory training scheme for reservoir computers that supports training across a collection of disjoint time series, enabling effective use of available training data. Then, applying this training scheme to multistable dynamical systems, we show that RCs trained on trajectories from a single basin of attraction can achieve out-of-domain generalization by capturing system behavior in entirely unobserved basins.


Robust Preference Optimization via Dynamic Target Margins

arXiv.org Artificial Intelligence

The alignment of Large Language Models (LLMs) is crucial for ensuring their safety and reliability in practical applications. Direct Preference Optimization (DPO) has emerged as an efficient method that directly optimizes models using preference pairs, significantly reducing resource demands. However, the effectiveness of DPO heavily depends on the data quality, which is frequently compromised by noise. In this work, we propose $γ$-PO, a dynamic target margin preference optimization algorithm that adjust reward margins at the pairwise level. By introducing instance-specific margin calibration, $γ$-PO strategically prioritizes high-confidence pairs (those demonstrating higher reward margins) while suppressing potential noise from ambiguous pairs. Moreover, $γ$-PO is a plug-and-play method, compatible with variants of DPO that rely on reward margin between preference pairs. Across benchmarks such as AlpacaEval2 and Arena-Hard, $γ$-PO achieves an average 4.4\% improvement over other baselines, setting new benchmarks for state-of-the-art performance. Additionally, $γ$-PO requires minimal code changes and has a negligible impact on training efficiency, making it a robust solution for enhancing LLMs alignment. Our codes are available at \href{https://github.com/sunjie279/gammaPO}{https://github.com/sunjie279/gammaPO}.


Stochastic Momentum Methods for Non-smooth Non-Convex Finite-Sum Coupled Compositional Optimization

arXiv.org Artificial Intelligence

Finite-sum Coupled Compositional Optimization (FCCO), characterized by its coupled compositional objective structure, emerges as an important optimization paradigm for addressing a wide range of machine learning problems. In this paper, we focus on a challenging class of non-convex non-smooth FCCO, where the outer functions are non-smooth weakly convex or convex and the inner functions are smooth or weakly convex. Existing state-of-the-art result face two key limitations: (1) a high iteration complexity of $O(1/ε^6)$ under the assumption that the stochastic inner functions are Lipschitz continuous in expectation; (2) reliance on vanilla SGD-type updates, which are not suitable for deep learning applications. Our main contributions are two fold: (i) We propose stochastic momentum methods tailored for non-smooth FCCO that come with provable convergence guarantees; (ii) We establish a new state-of-the-art iteration complexity of $O(1/ε^5)$. Moreover, we apply our algorithms to multiple inequality constrained non-convex optimization problems involving smooth or weakly convex functional inequality constraints. By optimizing a smoothed hinge penalty based formulation, we achieve a new state-of-the-art complexity of $O(1/ε^5)$ for finding an (nearly) $ε$-level KKT solution. Experiments on three tasks demonstrate the effectiveness of the proposed algorithms.


LLMs are Better Than You Think: Label-Guided In-Context Learning for Named Entity Recognition

arXiv.org Artificial Intelligence

In-context learning (ICL) enables large language models (LLMs) to perform new tasks using only a few demonstrations. However, in Named Entity Recognition (NER), existing ICL methods typically rely on task-agnostic semantic similarity for demonstration retrieval, which often yields less relevant examples and leads to inferior results. We introduce DEER, a training-free ICL approach that enables LLMs to make more informed entity predictions through the use of label-grounded statistics. DEER leverages token-level statistics from training labels to identify tokens most informative for entity recognition, enabling entity-focused demonstrations. It further uses these statistics to detect and refine error-prone tokens through a targeted reflection step. Evaluated on five NER datasets across four LLMs, DEER consistently outperforms existing ICL methods and achieves performance comparable to supervised fine-tuning. Further analyses demonstrate that DEER improves example retrieval, remains effective on both seen and unseen entities, and exhibits strong robustness in low-resource settings.


Chemical classification program synthesis using generative artificial intelligence

arXiv.org Artificial Intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.


Handling Label Noise via Instance-Level Difficulty Modeling and Dynamic Optimization

arXiv.org Artificial Intelligence

Recent studies indicate that deep neural networks degrade in generalization performance under noisy supervision. Existing methods focus on isolating clean subsets or correcting noisy labels, facing limitations such as high computational costs, heavy hyperparameter tuning process, and coarse-grained optimization. To address these challenges, we propose a novel two-stage noisy learning framework that enables instance-level optimization through a dynamically weighted loss function, avoiding hyperparameter tuning. To obtain stable and accurate information about noise modeling, we introduce a simple yet effective metric, termed wrong event, which dynamically models the cleanliness and difficulty of individual samples while maintaining computational costs. Our framework first collects wrong event information and builds a strong base model. Then we perform noise-robust training on the base model, using a probabilistic model to handle the wrong event information of samples. Experiments on five synthetic and real-world LNL benchmarks demonstrate our method surpasses state-of-the-art methods in performance, achieves a nearly 75% reduction in computational time and improves model scalability.


E-Scores for (In)Correctness Assessment of Generative Model Outputs

arXiv.org Machine Learning

While generative models, especially large language models (LLMs), are ubiquitous in today's world, principled mechanisms to assess their (in)correctness are limited. Using the conformal prediction framework, previous works construct sets of LLM responses where the probability of including an incorrect response, or error, is capped at a desired user-defined tolerance level. However, since these methods are based on p-values, they are susceptible to p-hacking, i.e., choosing the tolerance level post-hoc can invalidate the guarantees. We therefore leverage e-values to complement generative model outputs with e-scores as a measure of incorrectness. In addition to achieving the same statistical guarantees as before, e-scores provide users flexibility in adaptively choosing tolerance levels after observing the e-scores themselves, by upper bounding a post-hoc notion of error called size distortion. We experimentally demonstrate their efficacy in assessing LLM outputs for different correctness types: mathematical factuality and property constraints satisfaction.