Tool to automatically set CUDA_VISIBLE_DEVICES based on GPU utilization. Usable from command line and code.

A metric for posterior distribution evaluation

A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

Schedule-Free Optimization in PyTorch

Benchmarking Surrogates for coupled ODE systems.

Machine learning assisted marginal likelihood (Bayesian evidence) estimation for Bayesian model selection

Multi-Star Bayesian Inference with Chempy: Start with the Tutorial

Simulation-based inference in JAX

Flax is a neural network library for JAX that is designed for flexibility.

Official code for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)

Combination of transformers and diffusion models for flexible all-in-one simulation-based inference

sbi is a Python package for simulation-based inference, designed to meet the needs of both researchers and practitioners. Whether you need fine-grained control or an easy-to-use interface, sbi has …