Everything Heather Kulik said on any show that made the record, most notable first. Each card names its show and opens the statement there.
Unnamed materials foundation model is only 5x faster than DFT and unreliable
“It's only in my hands the one I'm still not naming is only about five times faster than my fastest DFT calculation on a GPU, and it also doesn't work all the time.”
Kulik: AI for materials is at 'ground zero' on manufacturing processing
“Most people who actually work on
Getting materials to the device scale, say something that would be in your television or something like that, is they will tell you that it's not just the material, it's the process.
And I think we're at ground zero.
We're nowh…”
Kulik: No Current ML Potential Robustly Models All Materials Bonding
“The challenge is that you have a lot more than 20 building blocks when it comes to materials and so there's lots of different ways to think about chemical bonding, and right now no potentials are really robustly encoding all of that bonding, especially with re…”
Kulik: Materials AI Models Can Fail Far More Catastrophically Than AlphaFold
“So it's just hard to know from experiment or from other computations if these types of models are correct, and they're certainly not correct across all of chemical space and I'd say they could fail more catastrophically than AlphaFold obviously fails, though t…”
Kulik: Literature breakdown temperatures from graphs frequently contradict authors' text descriptions
“One of the funniest things I think we noticed is that you can get the temperature at which a material will break down two ways. One, you can get it from the graph, and two, you can get it from what the authors say about how they interpret the graph. And those …”
Kulik: ML models deliver 100x to 1000x speedup per optimization dimension
“Usually, just even for a not so accurate machine learning model, you get, you know, at least a hundred to a thousand-fold speed up for every dimension you're optimizing over”
Kulik: Machine Learning Can Select Optimal Quantum Mechanical Approximations
“Not all quantum mechanical approximations are equal, and you can actually use ML models to kind of predict what the best approximation to use is, depending on the material studied.”
Materials Project and Open Catalyst datasets rely on low-fidelity DFT calculations
“Materials project open catalyst project, these do provide good leaderboards, but some of the limitations that are the data comes from not very high fidelity density functional theory. So I'd say that's a second challenge is that we're all, all the smartest ML …”
Kulik: AI Discovered Polymer Design That Made Plastic Four Times Tougher
“So we were able to screen with artificial intelligence a set of 1010 of thousands of materials where each individual experiment, if it were done in the lab, would have taken months to years. And through AI, we uncovered this sort of unexpected chemical phenome…”
Kulik: ML's greatest chemistry potential lies in multi-dimensional challenges
“I think one of the areas where machine learning kind of just with what's out there right now has the most promising chemical sciences is in solving multi-dimensional challenges.”
Kulik: LLMs consistently fail to generate a 22-atom ligand
“The thing I constantly do every time an LLM is updated is I just ask it, please design me a ligand that has, ah, 22 atoms. So the first time I've done that, there are many ligands out there that have 22 atoms, and then I say, I want it to bind to the metal wit…”
Kulik: Chemistry ML Datasets Only Cover Standard Organic Chemistry
“We have really good data sets out there for really boring chemistry. So we have, you know, probably even if you're not a chemist, you're familiar with organic molecule data sets, and Organic molecules binding to proteins. Those are the common data sets out the…”
Kulik: Autonomous labs struggle with experiments that are easy for humans
“There are some types of experiments that, at least as of the last conference I went to on this, are really hard for autonomous
high throughput experimentation, but are really easy for a human and vice versa.”
Kulik: Machine-Learning-Ready Publishing Is Not Developed Across Materials Science
“Some research sub-fields are trying to do that, but it's not really developed across material science.”
Kulik: Academic Labs Must Avoid Problems Solvable by Brute-Force Compute
“For sure, Microsoft, Meta, those ones are kind of like the companies that have basically infinite resources, and as an academic, I don't have infinite resources, you know, but we have an interest in problems that, you know, haven't crossed the radar of those c…”
Kulik: Polymer Toughness Relies on Previously Unobserved Quantum Mechanical Phenomenon
“But what we discovered was that there was a fully quantum mechanical phenomenon. There was really no way for us to predict this, you know, based on anything else, where the electrons just move around in a different way so that at this moment where the molecule…”