Chemistry42: An AI-based platform for de novo molecular design

Chemistry42 is a software platform for de novo small molecule design that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methods. Chemistry42 is unique in its ability to generate novel molecular structures with predefined properties validated through in vitro and in vivo studies. Chemistry42 is a core component of Insilico Medicine Pharma.ai drug discovery suite that also includes target discovery and multi-omics data analysis (PandaOmics) and clinical trial outcomes predictions (InClinico).

Continuous Histogram Loss: Beyond Neural Similarity

Similarity learning has gained a lot of attention from researches in recent years and tons of successful approaches have been recently proposed. However, the majority of the state-of-the-art similarity learning methods consider only a binary similarity. In this paper we introduce a new loss function called Continuous Histogram Loss (CHL) which generalizes recently proposed Histogram loss to multiple-valued similarities, i.e. allowing the acceptable values of similarity to be continuously distributed within some range. The novel loss function is computed by aggregating pairwise distances and similarities into 2D histograms in a differentiable manner and then computing the probability of condition that pairwise distances will not decrease as the similarities increase. The novel loss is capable of solving a wider range of tasks including similarity learning, representation learning and data visualization.