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PiML (read $\pi$-ML, /`pai`em`el/) is an integrated and open-access Python toolbox for interpretable machine learning model development and model diagnostics. It is designed with machine learning workflows in both low-code and high-code…

Deep Neural Networks (DNNs) and Convolutional Neural Networks (CNNs) are useful for many practical tasks in machine learning. Synaptic weights, as well as neuron activation functions within the deep network are typically stored with…

The measured spatiotemporal response of various physical processes is utilized to infer the governing partial differential equations (PDEs). We propose SimultaNeous Basis Function Approximation and Parameter Estimation (SNAPE), a technique…

Foundation models have revolutionized the paradigm of digital pathology, as they leverage general-purpose features to emulate real-world pathological practices, enabling the quantitative analysis of critical histological patterns and the…

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely…

We propose Pointer-Augmented Neural Memory (PANM) to help neural networks understand and apply symbol processing to new, longer sequences of data. PANM integrates an external neural memory that uses novel physical addresses and pointer…

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical…

Dense pixel-specific representation learning at scale has been bottlenecked due to the unavailability of large-scale multi-view datasets. Current methods for building effective pretraining datasets heavily rely on annotated 3D meshes, point…

Background: The use of mixed effect models with a specific functional form such as the Sigmoidal Mixed Model and the Piecewise Mixed Model (or Changepoint Mixed Model) with abrupt or smooth random change allows the interpretation of the…

The exponential growth of complex data demands fully automatic clustering. Gaussian mixture models (GMMs) provide uncertainty-aware grouping but often require expertise to specify hyperparameters, e.g., component count and covariance…

XDeep is an open-source Python package developed to interpret deep models for both practitioners and researchers. Overall, XDeep takes a trained deep neural network (DNN) as the input, and generates relevant interpretations as the output…

bde is a user-friendly Python package for Bayesian Deep Ensembles with a particular focus on tabular data. Built on an efficient JAX implementation of the sampling-based inference method Microcanonical Langevin Ensembles (MILE), it provides…

Parameter-efficient tuning (PET) methods fit pre-trained language models (PLMs) to downstream tasks by either computing a small compressed update for a subset of model parameters, or appending and fine-tuning a small number of new model…

Large-scale numerical simulations are used across many scientific disciplines to facilitate experimental development and provide insights into underlying physical processes, but they come with a significant computational cost. Deep neural…

DynamicGEM is an open-source Python library for learning node representations of dynamic graphs. It consists of state-of-the-art algorithms for defining embeddings of nodes whose connections evolve over time. The library also contains the…

We describe the open-source global fitting package GAMBIT: the Global And Modular Beyond-the-Standard-Model Inference Tool. GAMBIT combines extensive calculations of observables and likelihoods in particle and astroparticle physics with a…

dtaianomaly is an open-source Python library for time series anomaly detection, designed to bridge the gap between academic research and real-world applications. Our goal is to (1) accelerate the development of novel state-of-the-art…

Recently, the robotics community has amassed ever larger and more diverse datasets to train generalist robot policies. However, while these policies achieve strong mean performance across a variety of tasks, they often underperform on…

Evolutionary Neural Architecture Search (ENAS) can automatically design the architectures of Deep Neural Networks (DNNs) using evolutionary computation algorithms. However, most ENAS algorithms require intensive computational resource,…

Imitation learning is widely used for learning to act in complex environments. While pure neural-based methods handle high dimensional data effectively, they suffer from the requirement of large number of samples and are prone to…