Google DeepMind research scientist Doğuş Çubuk discusses why building AI models for materials discovery is harder than biology's AlphaFold moment.
Opinion
Çubuk: AI simulations will never completely eliminate physical lab work
“So I think, I can't imagine a future where we completely eliminate lab work. Because, first of all, we don't know if quantum mechanical simulations will ever become good enough to correctly predict experiments, you know, all the time.”
Opinion
Çubuk: AI models excel at textbook science but cannot generate paradigm shifts
“AI hasn't really done this yet. Even today's best AI models seem to be really good at kind of doing the textbook stuff, you know, like high school, college, but then when you think about being more creative and, you know, trying to shift the paradigm, it's bee…”
Insight
Çubuk: Deep learning scaling laws apply to quantum mechanics and materials
“The more training data you put into LLMs, the better results you get, and how much better your results are actually predictable. It's kind of like a power law. This comes back from, you know, a paper from Baidu Research from back in 2016, I think, and it seems…”
Insight
Çubuk: Deep expertise optimizing existing materials hinders discovering radically different ones
“The better you know a system,
The more you can continue optimizing the system, but it doesn't necessarily mean that knowledge will help you discover something different.
And I think this is probably why a lot of important discoveries are serendipitous, because…”
Opinion
Çubuk: Optimization of decades-old materials impedes commercialization of new discoveries
“If you think about plastics, we're still mostly using things that we discovered 70 years ago, 80 years ago, and we've gotten so good at, you know, manufacturing them, optimizing them, so now
For someone to come up and say, oh, I discovered a completely differe…”
Assertion Supported
Çubuk: Duracell batteries use a cathode material discovered via computational simulations
“There's one example that often gets talked about. I think one of the cathode materials maybe from Sader group and materials project, I think is in Duracell batteries.”