Researchers develop artificial intelligence with chemical intuition
Published: Wednesday, Nov 1st 2023, 11:00
Updated At: Thursday, Nov 2nd 2023, 00:54
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Artificial intelligence (AI) can partially replace years of experience of chemists. The model presented in the journal Nature Communications is intended to help in the discovery of new drugs and chemicals.
Chemical intuition" plays a major role in the discovery of new drugs, wrote the authors from Novartis in Basel and Microsoft in Cambridge (UK) of the study published Tuesday evening.
Over the course of their careers, chemists would develop a sense of which chemical compounds could succeed as drugs. Chemical intuition helps researchers design and modify molecules to achieve these goals. Chemical intuition allows researchers to make faster decisions and pursue more targeted approaches without months of calculations or experiments.
AI trained by chemists
Several attempts have been made to formalize this chemical intuition with rule-based approaches. However, the approaches have not been able to adequately address the subtle and complex aspects of intuitive ability, the researchers said.
The AI performed significantly better, according to the study. According to the researchers, it captured aspects of chemistry that had previously been ignored by other metrics and sets of rules.
To teach the AI chemical intuition, so-called "machine learning" was used. This involved training the AI with data to recognize patterns and correlations in the decisions of chemists.
To obtain the training data, the researchers asked 35 chemists at Novartis to play a kind of game about 5,000 times to select from two chemical compounds the one they would pursue for drug development.
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