292 citations · 372 across the 7 of their papers we have counts for
3 papers · 1 filter
Quantum Deep Equilibrium Models
Philipp Schleich, Marta Skreta, Lasse B. Kristensen +2
The feasibility of variational quantum algorithms, the most popular correspondent of neural networks on noisy, near-term quantum hardware, is highly impacted by the circuit depth o…
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin Cheng, Cher Tian Ser, Marta Skreta +8
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it i…
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta +3
Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior d…