Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Gaiński, Piotr"'
Autor:
Maziarz, Krzysztof, Tripp, Austin, Liu, Guoqing, Stanley, Megan, Xie, Shufang, Gaiński, Piotr, Seidl, Philipp, Segler, Marwin
The planning of how to synthesize molecules, also known as retrosynthesis, has been a growing focus of the machine learning and chemistry communities in recent years. Despite the appearance of steady progress, we argue that imperfect benchmarks and i
Externí odkaz:
http://arxiv.org/abs/2310.19796
Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph of a chemic
Externí odkaz:
http://arxiv.org/abs/2307.02198