Chad Risko

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MolGen-Transformer is a generative AI model designed to address challenges of molecular language models (LM) that impact their effectiveness, and is trained on a large and diverse dataset of approximately 198 million organic molecules.

MolGen-Transformer: A molecule language model for the generation and latent space exploration of pi-conjugated molecules The application of generative artificial intelligence (AI) to molecular discovery has unlocked vast potential for the automated design of new chemical systems. Molecular language models (LM), however,...

Introducing MolGen-Transformer, the result of a longstanding collaboration with Baskar Ganapathysubramanian that has been led by Bella Yang and Rebekah Duke-Crockett with additional contributions from Moses Ogbaje and Parker Sornberger.

lnkd.in/eSTnFXXb

Evaluating molecular similarity measures: Do similarity measures reflect electronic structure properties? The rapid adoption of big data, machine learning (ML), and generative artificial intelligence (AI) in chemical discovery has heightened the importance of quantifying molecular similarity. Molecular si...

Notably, the analysis reveals that one of the most popular similarity measures (mfpReg, Tanimoto) can rank among the worst-performing measures depending on the property being evaluated.
chemrxiv.org/engage/chemr...

Using over 350 million molecule pairs with electronic structure, redox, and optical properties, we evaluate correlations between molecular fingerprints, distance functions, and properties.

The approach builds on the concept of neighborhood behavior and incorporates KDE analysis to quantify how well similarity measures capture property relationships.

Evaluating molecular similarity measures: Do similarity measures reflect electronic structure properties? The rapid adoption of big data, machine learning (ML), and generative artificial intelligence (AI) in chemical discovery has heightened the importance of quantifying molecular similarity. Molecular si...

How do you choose your approach to identify molecular similarity? In this latest collaborative work led by Rebekah Duke, we introduce a framework to evaluate the correlation between molecular similarity and properties.

chemrxiv.org/engage/chemr...

Thanks! We'll have to take a look.

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