Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

TL;DR

This paper introduces Tartarus, a benchmarking platform with realistic tasks for inverse molecular design, aiming to improve the development and evaluation of algorithms in practical chemical space exploration.

Contribution

The paper develops a set of realistic benchmark tasks for molecular design based on physical simulations, facilitating better evaluation of inverse design algorithms.

Findings

Model performance varies significantly across different benchmark domains.

The benchmark suite enables meaningful comparison of diverse algorithms.

It promotes progress towards practical molecular design solutions.

Abstract

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. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.