DFT's 'Death' Declared: AI Leads New Era in Computational Chemistry
The EuChemS Inorganic Chemistry Conference in 2023 witnessed a significant announcement: Markus Reiher declared the 'death' of density functional theory (DFT), marking a turning point in computational chemistry. This shift is driven by the rise of artificial intelligence (AI) in the field, with Meta's models and DeepMind's AlphaFold leading the charge.
The demise of DFT, a once-revolutionary tool, was announced by Reiher, although his name was not publicly documented. This shift comes as AI tools are proving more efficient and accessible. In 2022, DeepMind's AlphaFold won a Nobel Prize for its groundbreaking work in predicting protein structures, causing concern among researchers in the field.
Meta's recent developments further underscore this shift. Their models, trained on the OMol25 dataset, can predict molecular properties with DFT-like accuracy but at a lower computational cost. This dataset, the largest of its kind, was generated from millions of DFT simulations, demonstrating the potential of AI in chemistry. However, building such datasets requires substantial resources, currently accessible only to large firms like Google.
AI is democratizing computational tools in chemistry. It reduces barriers to entry, making these tools more accessible to researchers. Agentic AI systems, like chatbot-style interfaces, are making these tools easier to use. Meta and Google are making their AI databases and tools freely available, potentially democratizing discovery and research.
The 'death' of DFT signals a new era in computational chemistry, led by AI tools. While the future may hold concerns for some researchers, it also promises a more accessible and efficient landscape, potentially leading to a new kind of chemist who leverages these tools.
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