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We introduce TorchSim, an open-source atomistic simulation engine tailored for the Machine Learned Interatomic Potential (MLIP) era. By rewriting core atomistic simulation primitives in PyTorch, TorchSim can achieve orders of magnitude…

Application of deep convolutional spiking neural networks (SNNs) to artificial intelligence (AI) tasks has recently gained a lot of interest since SNNs are hardware-friendly and energy-efficient. Unlike the non-spiking counterparts, most of…

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…

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal…

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models…

We present software facilitating the usage of the BrainScaleS-2 analog neuromorphic hardware system as an inference accelerator for artificial neural networks. The accelerator hardware is transparently integrated into the PyTorch machine…

This paper describes XNMT, the eXtensible Neural Machine Translation toolkit. XNMT distin- guishes itself from other open-source NMT toolkits by its focus on modular code design, with the purpose of enabling fast iteration in research and…

A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feature generation to the evaluation of generated potentials,…

Neural networks have revolutionized many aspects of society but in the era of huge models with billions of parameters, optimizing and deploying them for commercial applications can require significant computational and financial resources.…

TensorNetwork is an open source library for implementing tensor network algorithms. Tensor networks are sparse data structures originally designed for simulating quantum many-body physics, but are currently also applied in a number of other…

Hyperbox-based machine learning algorithms are an important and popular branch of machine learning in the construction of classifiers using fuzzy sets and logic theory and neural network architectures. This type of learning is characterised…

We present NeuralOperator, an open-source Python library for operator learning. Neural operators generalize neural networks to maps between function spaces instead of finite-dimensional Euclidean spaces. They can be trained and inferenced…

Deep Neural Networks have now achieved state-of-the-art results in a wide range of tasks including image classification, object detection and so on. However, they are both computation consuming and memory intensive, making them difficult to…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

PyG (PyTorch Geometric) has evolved significantly since its initial release, establishing itself as a leading framework for Graph Neural Networks. In this paper, we present Pyg 2.0 (and its subsequent minor versions), a comprehensive update…

This work proposes PatchNet, an automated tool based on hierarchical deep learning for classifying patches by extracting features from commit messages and code changes. PatchNet contains a deep hierarchical structure that mirrors the…

AnalogVNN, a simulation framework built on PyTorch which can simulate the effects of optoelectronic noise, limited precision, and signal normalization present in photonic neural network accelerators. We use this framework to train and…

We present CQELS 2.0, the second version of Continuous Query Evaluation over Linked Streams. CQELS 2.0 is a platform-agnostic federated execution framework towards semantic stream fusion. In this version, we introduce a novel…

Background: The study of genome-scale metabolic models and their underlying networks is one of the most important fields in systems biology. The complexity of these models and their description makes the use of computational tools an…

We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…