Arvak is a Rust-native quantum compilation and orchestration stack designed for HPC environments. It provides blazing-fast compilation, first-class HPC scheduler integration, and seamless ...

Nested sampling (NS) has emerged as a powerful tool for exploring thermodynamic properties in materials science. However, its efficiency is often hindered by the limitations of Markov chain Monte ...

Run the following command to generate the Hamiltonian cycle verification dataset used in Section 3.2 of the paper. python prepare_preference_dataset.py \ --output_dir data_files/ham_cycle \ --dataset ...

Our analysis revealed that the top medications with the most inclusion in the non-interacting list are: (1) CGRP inhibitors class, (2) OnabotulinumtoxinA, (3) Melatonin, and (4) Candesartan. The least ...

PyMC is a probabilistic programming library for Python that provides tools for constructing and fitting Bayesian models. It offers an intuitive, readable syntax that is close to the natural syntax ...

Transition path sampling techniques allow molecular dynamics simulations of complex systems to focus on rare dynamical events, providing insight into mechanisms and the ability to calculate rates ...