Multiple Kernel Learning is a recent and powerful paradigm to learn the kernel function from data. In this paper, we introduce MKLpy, a python-based framework for Multiple Kernel Learning. The library provides Multiple Kernel Learning algorithms for classification tasks, mechanisms to compute kernel functions for different data types, and evaluation strategies. The library is meant to maximize the usability and to simplify the development of novel solutions.
UPMC Université Paris 6, Sorbonne Universités（巴黎第六大学（UPMC），索邦大学集团）；École Polytechnique（巴黎综合理工学院）；Athens University of Economics and Business（雅典经济与商业大学）
The problem of accurately measuring the similarity between graphs is at the core of many applications in a variety of disciplines. Graph kernels have recently emerged as a promising approach to this problem. There are now many kernels, each focusing on different structural aspects of graphs. Here, we present GraKeL, a library that unifies several graph kernels into a common framework. The library is written in Python and adheres to the scikit-learn interface. It is simple to use and can be naturally combined with scikit-learn's modules to build a complete machine learning pipeline for tasks su…
Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）；University of Chicago（芝加哥大学）
We propose a new supervised learning algorithm, for classification and regression problems where two or more preliminary predictors are available. We introduce \texttt{KernelCobra}, a non-linear learning strategy for combining an arbitrary number of initial predictors. \texttt{KernelCobra} builds on the COBRA algorithm introduced by \citet{biau2016cobra}, which combined estimators based on a notion of proximity of predictions on the training data. While the COBRA algorithm used a binary threshold to declare which training data were close and to be used, we generalize this idea by using a kerne…
Rotman Research Institute（罗特曼研究所）；Baycrest Health Sciences（贝里克雷斯健康科学中心）
Kernel methods have proven to be powerful techniques for pattern analysis and machine learning (ML) in a variety of domains. However, many of their original or advanced implementations remain in Matlab. With the incredible rise and adoption of Python in the ML and data science world, there is a clear need for a well-defined library that enables not only the use of popular kernels, but also allows easy definition of customized kernels to fine-tune them for diverse applications. The kernelmethods library fills that important void in the python ML ecosystem in a domain-agnostic fashion, allowing …
Neural Tangents is a library designed to enable research into infinite-width neural networks. It provides a high-level API for specifying complex and hierarchical neural network architectures. These networks can then be trained and evaluated either at finite-width as usual or in their infinite-width limit. Infinite-width networks can be trained analytically using exact Bayesian inference or using gradient descent via the Neural Tangent Kernel. Additionally, Neural Tangents provides tools to study gradient descent training dynamics of wide but finite networks in either function space or weight …
Mojo: A Promising Tool for Scalable Financial AI Efficiency
Data Science and Artificial Intelligence Innovation Laboratory, School of Engineering and Computer Science, Baylor University（贝勒大学工程与计算机科学学院数据科学与人工智能创新实验室）
Pacific Northwest National Laboratory（太平洋西北国家实验室）；University of California San Diego（加州大学圣迭戈分校）；Rutgers University - New Brunswick（罗格斯大学新布朗斯维克分校）
We introduce torchNTK, a python library to calculate the empirical neural tangent kernel (NTK) of neural network models in the PyTorch framework. We provide an efficient method to calculate the NTK of multilayer perceptrons. We compare the explicit differentiation implementation against autodifferentiation implementations, which have the benefit of extending the utility of the library to any architecture supported by PyTorch, such as convolutional networks. A feature of the library is that we expose the user to layerwise NTK components, and show that in some regimes a layerwise calculation is …
Center for Mathematical Modeling Universidad de Chile（智利大学数学建模中心）
We present MOGPTK, a Python package for multi-channel data modelling using Gaussian processes (GP). The aim of this toolkit is to make multi-output GP (MOGP) models accessible to researchers, data scientists, and practitioners alike. MOGPTK uses a Python front-end, relies on the GPflow suite and is built on a TensorFlow back-end, thus enabling GPU-accelerated training. The toolkit facilitates implementing the entire pipeline of GP modelling, including data loading, parameter initialization, model learning, parameter interpretation, up to data imputation and extrapolation. MOGPTK implements the…
Freie Universität Berlin（柏林自由大学）；University of Washington（华盛顿大学）；Princeton University（普林斯顿大学）；University of Surrey（萨里大学）；Tongji University（同济大学）
Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics. In the physical sciences, structures such as metastable and coherent sets, slow relaxation processes, collective variables dominant transition pathways or manifolds and channels of probability flow can be of great importance for understanding and characterizing the kinetic, thermodynamic and mechanistic properties of the system. Deeptime is a general purpose Python library offering various tools to estimate dynamical models based on time-series data including conventio…
This paper describes the 'm-arcsinh', a modified ('m-') version of the inverse hyperbolic sine function ('arcsinh'). Kernel and activation functions enable Machine Learning (ML)-based algorithms, such as Support Vector Machine (SVM) and Multi-Layer Perceptron (MLP), to learn from data in a supervised manner. m-arcsinh, implemented in the open source Python library 'scikit-learn', is hereby presented as an efficient and reliable kernel and activation function for SVM and MLP respectively. Improvements in reliability and speed to convergence in classification tasks on fifteen (N = 15) datasets a…
University of Toronto（多伦多大学）；Vector Institute（向量研究所）
Reinforcement learning (RL) workloads take a notoriously long time to train due to the large number of samples collected at run-time from simulators. Unfortunately, cluster scale-up approaches remain expensive, and commonly used CPU implementations of simulators induce high overhead when switching back and forth between GPU computations. We explore two optimizations that increase RL data collection efficiency by increasing GPU utilization: (1) GPU vectorization: parallelizing simulation on the GPU for increased hardware parallelism, and (2) simulator kernel fusion: fusing multiple simulation s…
Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability
This study presents the m-arcsinh Kernel ('m-ar-K') Fast Independent Component Analysis ('FastICA') method ('m-ar-K-FastICA') for feature extraction. The kernel trick has enabled dimensionality reduction techniques to capture a higher extent of non-linearity in the data; however, reproducible, open-source kernels to aid with feature extraction are still limited and may not be reliable when projecting features from entropic data. The m-ar-K function, freely available in Python and compatible with its open-source library 'scikit-learn', is hereby coupled with FastICA to achieve more reliable fea…
PyGim: An Efficient Graph Neural Network Library for Real Processing-In-Memory Architectures
University of Toronto（多伦多大学）；ETH Zürich（苏黎世联邦理工学院）；Vector Institute（矢量研究院）；CentML（CentML公司）；Barcelona Supercomputing Center（巴塞罗那超级计算中心）；Universitat Politècnica de Catalunya（加泰罗尼亚理工大学）；NVIDIA（英伟达公司）
