A Deep Learning Computational Chemistry AI

A Deep Learning Computational Chemistry AI: Making chemical predictions with minimal expert knowledge: Using deep learning and with virtually no expert knowledge, we construct computational chemistry models that perform favorably to existing state-of-the-art models developed by expert practitioners, whose models rely on the knowledge gained from decades of academic research. Our findings potentially demonstrates the impact of AI assistance in accelerating the scientific discovery process, where we envision future applications not just in chemistry, but in affiliated fields, such as biotechnology, pharmaceuticals, consumer goods, and perhaps other domains as well.

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