Abstract
The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, method comparison is difficult because of various flaws of the currently employed evaluation metrics. We propose an evaluation metric for generative models called Fréchet ChemNet distance (FCD). The advantage of the FCD over previous metrics is that it can detect whether generated molecules are diverse and have similar chemical and biological properties as real molecules.
| Original language | English |
|---|---|
| Number of pages | 6 |
| Journal | Journal of Chemical Information and Modeling |
| DOIs | |
| Publication status | Published - 2018 |
Fields of science
- 303 Health Sciences
- 304 Medical Biotechnology
- 304003 Genetic engineering
- 305 Other Human Medicine, Health Sciences
- 101004 Biomathematics
- 101018 Statistics
- 102 Computer Sciences
- 102001 Artificial intelligence
- 102004 Bioinformatics
- 102010 Database systems
- 102015 Information systems
- 102019 Machine learning
- 106023 Molecular biology
- 106002 Biochemistry
- 106005 Bioinformatics
- 106007 Biostatistics
- 106041 Structural biology
- 301 Medical-Theoretical Sciences, Pharmacy
- 302 Clinical Medicine
JKU Focus areas
- Computation in Informatics and Mathematics
- Nano-, Bio- and Polymer-Systems: From Structure to Function
- Medical Sciences (in general)
- Health System Research
- Clinical Research on Aging