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We present Korali, an open-source framework for large-scale Bayesian uncertainty quantification and stochastic optimization. The framework relies on non-intrusive sampling of complex multiphysics models and enables their exploitation for…
Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current AI workflows optimize performance first, deferring sustainability…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…
Synthesizing controllers for large, complex, and distributed systems is a challenging task. Numerous proposed methods exist in the literature, but it is difficult for practitioners to apply them -- most proposed synthesis methods lack…
Malicious software packages in open-source ecosystems, such as PyPI, pose growing security risks. Unlike traditional vulnerabilities, these packages are intentionally designed to deceive users, making detection challenging due to evolving…
Libraries for supervised classification have enabled the wide-spread usage of machine learning methods. Existing libraries, such as scikit-learn, caret, and mlpack, implement techniques based on the classical empirical risk minimization…
PyPWA is a toolkit designed to optimize parametric models describing data and generate simulated distributions according to a model. Its software has been written within the python ecosystem with the goal of performing Amplitude or Partial…
Cyanure is an open-source C++ software package with a Python interface. The goal of Cyanure is to provide state-of-the-art solvers for learning linear models, based on stochastic variance-reduced stochastic optimization with acceleration…
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…
We present gradiend, an open-source Python package that operationalizes the GRADIEND method for learning feature directions from factual-counterfactual MLM and CLM gradients in language models. The package provides a unified workflow for…
Large language models (LLMs) are increasingly embedded in consequential decisions across healthcare, finance, employment, and public services. Yet accountability remains fragile because process transparency is rarely recorded in a durable…
CLPGUI is a graphical user interface for visualizing and interacting with constraint logic programs over finite domains. In CLPGUI, the user can control the execution of a CLP program through several views of constraints, of finite domain…
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…
As supercomputers continue to grow in scale and capabilities, it is becoming increasingly difficult to isolate processor and system level causes of performance degradation. Over the last several years, a significant number of performance…
In this technical note we analyse the performance improvement and optimality properties of the Learning Model Predictive Control (LMPC) strategy for linear deterministic systems. The LMPC framework is a policy iteration scheme where…
As Ocean General Circulation Models (OGCMs) move into the petascale age, where the output from global high-resolution model runs can be of the order of hundreds of terabytes in size, tools to analyse the output of these models will need to…
We introduce the R package nlpsem, a comprehensive toolkit for analyzing longitudinal processes within the structural equation modeling (SEM) framework, incorporating individual measurement occasions. This package emphasizes nonlinear…
Selecting third-party software packages in open-source ecosystems like Python is challenging due to the large number of alternatives and limited transparent evidence for comparison. Generative AI tools are increasingly used in development…
Health economic evaluations are sensitive to the choice of analytical perspective (e.g., health system vs. societal). While guidelines often recommend specific perspectives, the uncertainty associated with this choice - and the potential…
Parallel programs in high performance computing (HPC) continue to grow in complexity and scale in the exascale era. The diversity in hardware and parallel programming models make developing, optimizing, and maintaining parallel software…