2025/02/04 by Marcin Kirsz, Abayomi Daramola, Kirsz, M. +7 · 1 citation
Computer Science · Materials Science · #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Gaussian Processes and Bayesian Inference #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2502.02211
openalex publication_date 2025/02/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The Tadah! code provides a versatile platform for developing and optimizing Machine Learning Interatomic Potentials (MLIPs). By integrating composite descriptors, it allows for a nuanced representation of system interactions, customized with unique cutoff functions and interaction distances. Tadah! supports Bayesian Linear Regression (BLR) and Kernel Ridge Regression (KRR) to enhance model accuracy and uncertainty management. A key feature is its hyperparameter optimization cycle, iteratively refining model architecture to improve transferability. This approach incorporates performance constraints, aligning predictions with experimental and theoretical data. Tadah! provides an interface for LAMMPS, enabling the deployment of MLIPs in molecular dynamics simulations. It is designed for broad accessibility, supporting parallel computations on desktop and HPC systems. Tadah! leverages a modular C++ codebase, utilizing both compile-time and runtime polymorphism for flexibility and efficiency. Neural network support and predefined bonding schemes are potential future developments, and Tadah! remains open to community-driven feature expansion. Comprehensive documentation and command-line tools further streamline the development and application of MLIPs.