Related papers: The JuliaConnectoR: a functionally oriented interf…
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…
Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome,…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
We evaluate Julia as a single language and ecosystem paradigm powered by LLVM to develop workflow components for high-performance computing. We run a Gray-Scott, 2-variable diffusion-reaction application using a memory-bound, 7-point…
We present a methodology for integrating functional data into deep densely connected feed-forward neural networks. The model is defined for scalar responses with multiple functional and scalar covariates. A by-product of the method is a set…
This paper presents the design and implementation of Juniper: a functional reactive programming language (FRP) targeting the Arduino and related microcontroller systems. Juniper provides a number of high level features, including parametric…
We introduce DiffOpt.jl, a Julia library to differentiate through the solution of optimization problems with respect to arbitrary parameters present in the objective and/or constraints. The library builds upon MathOptInterface, thus…
OptControl.jl(OptControl) implements that modeling optimal control problems with symbolic algebra system based on Julia language, and generates the corresponding numerical optimization codes to solve them with packages from Julia.…
Geometric computing with chain complexes allows for the computation of the whole chain of linear spaces and (co)boundary operators generated by a space decomposition into a cell complex. The space decomposition is stored and handled with…
We present a Julia package, DisjunctiveProgramming.jl, that extends the functionality in JuMP.jl to allow modeling problems via logical propositions and disjunctive constraints. Such models can then be reformulated into Mixed-Integer…
We argue that the Julia programming language is a compelling alternative to implementations in Python and C++ for common data analysis workflows in high energy physics. We compare the speed of implementations of different workflows in Julia…
GPUs are popular devices for accelerating scientific calculations. However, as GPU code is usually written in low-level languages, it breaks the abstractions of high-level languages popular with scientific programmers. To overcome this, we…
Marginal effects analysis is fundamental to interpreting statistical models, yet existing implementations face computational constraints that limit analysis at scale. We introduce two Julia packages that address this gap. Margins.jl…
Neural networks have excelled at regression and classification problems when the input space consists of scalar variables. As a result of this proficiency, several popular packages have been developed that allow users to easily fit these…
Classical methods to simulate quantum systems are not only a key element of the physicist's toolkit for studying many-body models but are also increasingly important for verifying and challenging upcoming quantum computers. Pauli…
This work presents a guide for the use of some of the functions of the multiColl package in R for the detection of near-multicollinearity. The main contribution, in comparison to other existing packages in R or other econometric software,…
Datasets encountered in scientific and engineering applications appear in complex formats (e.g., images, multivariate time series, molecules, video, text strings, networks). Graph theory provides a unifying framework to model such datasets…
TensorKit.jl is a Julia-based software package for tensor computations, especially focusing on tensors with internal symmetries. This paper introduces the design philosophy, core functionalities, and distinctive features, including how to…
Large-scale ad hoc analytics of genomic data is popular using the R-programming language supported by 671 software packages provided by Bioconductor. More recently, analytical jobs are benefitting from on-demand computing and storage, their…
Linking information across sources is fundamental to a variety of analyses in social science, business, and government. While large language models (LLMs) offer enormous promise for improving record linkage in noisy datasets, in many…