Tartarus: Practical and Realistic Benchmarks for Inverse Molecular Design
Welcome to Tartarus!
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications.
Features
Benchmark suite for inverse molecular design. Tartarus provides a set of practical tasks mimicking real-life molecular design problems for materials, drugs, and chemical reactions. The tasks are designed to be challenging, but also to be solvable by state-of-the-art inverse molecular design algorithms. The tasks are designed to be challenging, but also to be solvable by state-of-the-art inverse molecular design algorithms.
Baseline Implementations Implementations of several popular molecular design algorithms on Tartarus benchmark objectives to provide examples of how to conduct a performance comparison.
Lightweight Installation Tartarus provides a pre-built Docker image that can be pulled and run with a single command. This makes it easy to get started with Tartarus, and to run the benchmark suite on any machine with Docker installed.
We that the Tartarus benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to the practice of designing molecules that solve existing problems in both academia and industry alike.
License
Tartarus is distributed under an Apache Licence 2.0.