The emergence of foundational models and generative artificial intelligence (GenAI) is poised to transform productivity in scientific computing, especially in code development, refactoring, and translating from one programming language to another. However, because the output of GenAI cannot be guaranteed to be correct, manual intervention remains necessary. Some of this intervention can be automated through task-specific tools, alongside additional methodologies for correctness verification and effective prompt development. We explored the application of GenAI in assisting with code translation, language interoperability, and codebase inspection within a legacy Fortran codebase used to simulate particle interactions at the Large Hadron Collider (LHC). In the process, we developed a tool, CodeScribe, which combines prompt engineering with user supervision to establish an efficient process for code conversion. In this paper, we demonstrate how CodeScribe assists in converting Fortran code to C++, generating Fortran-C APIs for integrating legacy systems with modern C++ libraries, and providing developer support for code organization and algorithm implementation. We also address the challenges of AI-driven code translation and highlight its benefits for enhancing productivity in scientific computing workflows.
We study the Out-of-Distribution (OOD) generalization in machine learning and propose a general framework that establishes information-theoretic generalization bounds. Our framework interpolates freely between Integral Probability Metric (IPM) and $f$-divergence, which naturally recovers some known results (including Wasserstein- and KL-bounds), as well as yields new generalization bounds. Additionally, we show that our framework admits an optimal transport interpretation. When evaluated in two concrete examples, the proposed bounds either strictly improve upon existing bounds in some cases or match the best existing OOD generalization bounds. Moreover, by focusing on $f$-divergence and combining it with the Conditional Mutual Information (CMI) methods, we derive a family of CMI-based generalization bounds, which include the state-of-the-art ICIMI bound as a special instance. Finally, leveraging these findings, we analyze the generalization of the Stochastic Gradient Langevin Dynamics (SGLD) algorithm, showing that our derived generalization bounds outperform existing information-theoretic generalization bounds in certain scenarios.
The evaluation of image generators remains a challenge due to the limitations of traditional metrics in providing nuanced insights into specific image regions. This is a critical problem as not all regions of an image may be learned with similar ease. In this work, we propose a novel approach to disentangle the cosine similarity of mean embeddings into the product of cosine similarities for individual pixel clusters via central kernel alignment. Consequently, we can quantify the contribution of the cluster-wise performance to the overall image generation performance. We demonstrate how this enhances the explainability and the likelihood of identifying pixel regions of model misbehavior across various real-world use cases.
The expansion of artificial intelligence (AI) applications has driven substantial investment in computational infrastructure, especially by cloud computing providers. Quantifying the energy footprint of this infrastructure requires models parameterized by the power demand of AI hardware during training. We empirically measured the instantaneous power draw of an 8-GPU NVIDIA H100 HGX node during the training of open-source image classifier (ResNet) and large-language models (Llama2-13b). The maximum observed power draw was approximately 8.4 kW, 18% lower than the manufacturer-rated 10.2 kW, even with GPUs near full utilization. Holding model architecture constant, increasing batch size from 512 to 4096 images for ResNet reduced total training energy consumption by a factor of 4. These findings can inform capacity planning for data center operators and energy use estimates by researchers. Future work will investigate the impact of cooling technology and carbon-aware scheduling on AI workload energy consumption.
Physics-based differentiable rendering (PBDR) has become an efficient method in computer vision, graphics, and machine learning for addressing an array of inverse problems. PBDR allows patterns to be generated from perceptions which can be applied to enhance object attributes like geometry, substances, and lighting by adding physical models of light propagation and materials interaction. Due to these capabilities, distinguished rendering has been employed in a wider range of sectors such as autonomous navigation, scene reconstruction, and material design. We provide an extensive overview of PBDR techniques in this study, emphasizing their creation, effectiveness, and limitations while managing inverse situations. We demonstrate modern techniques and examine their value in everyday situations.
In distributed training of machine learning models, gradient descent with local iterative steps is a very popular method, variants of which are commonly known as Local-SGD or the Federated Averaging (FedAvg). In this method, gradient steps based on local datasets are taken independently in distributed compute nodes to update the local models, which are then aggregated intermittently. Although the existing convergence analysis suggests that with heterogeneous data, FedAvg encounters quick performance degradation as the number of local steps increases, it is shown to work quite well in practice, especially in the distributed training of large language models. In this work we try to explain this good performance from a viewpoint of implicit bias in Local Gradient Descent (Local-GD) with a large number of local steps. In overparameterized regime, the gradient descent at each compute node would lead the model to a specific direction locally. We characterize the dynamics of the aggregated global model and compare it to the centralized model trained with all of the data in one place. In particular, we analyze the implicit bias of gradient descent on linear models, for both regression and classification tasks. Our analysis shows that the aggregated global model converges exactly to the centralized model for regression tasks, and converges (in direction) to the same feasible set as centralized model for classification tasks. We further propose a Modified Local-GD with a refined aggregation and theoretically show it converges to the centralized model in direction for linear classification. We empirically verified our theoretical findings in linear models and also conducted experiments on distributed fine-tuning of pretrained neural networks to further apply our theory.
Mathematical reasoning is a fundamental aspect of human intelligence and is applicable in various fields, including science, engineering, finance, and everyday life. The development of artificial intelligence (AI) systems capable of solving math problems and proving theorems has garnered significant interest in the fields of machine learning and natural language processing. For example, mathematics serves as a testbed for aspects of reasoning that are challenging for powerful deep learning models, driving new algorithmic and modeling advances. On the other hand, recent advances in large-scale neural language models have opened up new benchmarks and opportunities to use deep learning for mathematical reasoning. In this survey paper, we review the key tasks, datasets, and methods at the intersection of mathematical reasoning and deep learning over the past decade. We also evaluate existing benchmarks and methods, and discuss future research directions in this domain.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.
Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).
The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.
We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.