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

by   AkshatKumar Nigam, et al.

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. Overall, 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 the practice of designing molecules that solve existing problems in both academia and industry alike.


page 2

page 15

page 34

page 35

page 36

page 37


Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization

Molecular optimization is a fundamental goal in the chemical sciences an...

GuacaMol: Benchmarking Models for De Novo Molecular Design

De novo design seeks to generate molecules with required property profil...

Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations

Computer-based de-novo design of functional molecules is one of the most...

Molecular Inverse-Design Platform for Material Industries

The discovery of new materials has been the essential force which brings...

Pure and Hybrid Evolutionary Computing in Global Optimization of Chemical Structures: from Atoms and Molecules to Clusters and Crystals

The growth of evolutionary computing (EC) methods in the exploration of ...

OPEB: Open Physical Environment Benchmark for Artificial Intelligence

Artificial Intelligence methods to solve continuous- control tasks have ...

IDToolkit: A Toolkit for Benchmarking and Developing Inverse Design Algorithms in Nanophotonics

Aiding humans with scientific designs is one of the most exciting of art...

Please sign up or login with your details

Forgot password? Click here to reset