3 papers
cs.LG2024
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…
cs.LG2024
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…
cs.NE2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Cher-Tian Ser +11
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutiona…