7 papers · ranked by Valyu relevance
Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek
Autoencoders represent a promising technique for the inverse quantitative structure-activity relationship (QSAR) task. However, undesirable bias, such as atom ordering, affects the neighbourhood behaviour of autoencoders’ latent space and, consequently, usage of the latent vectors as variables in machine-learning…
Authors not listed
Compound similarity is fundamental to various cheminformatics analyses, particularly in the drug discovery industry, where the structure-activity principle is central to medicinal chemistry. Historically, binary fingerprints combined with Tanimoto and “Tanimoto-related metrics” (such as Dice, Sørensen–Dice, and…
Jan Weinreich, Daniel Probst
In recent years, natural language processing approaches to machine learning, most prominently deep neural network-based transformers, have been extensively applied to molecular classification and regression tasks, including the prediction of pharmacokinetic and quantum-chemical properties. However, models based on deep…
Pieter Floris Jacobs, Robert Pollice
Scientists across domains are often challenged to master domain-specific languages (DSLs) for their research, which are merely a means to an end but are pervasive in fields like computational chemistry. Automated code generation promises to overcome this barrier, allowing researchers to focus on their core expertise.…
Vishal Babu Siramshetty, Dac-Trung Nguyen, Natalia J. Martinez, Anton Simeonov + 2 more
The rise of novel artificial intelligence methods necessitates a comparison of this wave of new approaches with classical machine learning for a typical drug discovery project. Inhibition of the potassium ion channel, whose alpha subunit is encoded by human Ether-à-go-go-Related Gene (hERG), leads to prolonged QT…
Esben Bjerrum, Tobias Rastemo, Ross Irwin, Christos Kannas + 1 more
Recent years have seen a large interest in using the Simplified Molecular Input Line Entry System (SMILES) chemical language as input for deep learning architectures solving chemical tasks. Many successful applications have been demonstrated within de novo molecular design, quantitative structure-activity relationship…
Daniel Probst
Last year, a preprint gained notoriety, proposing that a k-nearest neighbour classifier is able to outperform large-language models using compressed text as input and normalised compression distance (NCD) as a metric. In chemistry and biochemistry, molecules are often represented as strings, such as SMILES for small…