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Conditional generative models enable targeted exploration of MAX phase design space
MAX phases (Mn+1AXn), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for …
Jamie Swaine, Cyprien Bone, Prakriti Kayastha, Matthew T. Darby, Ewan Galloway, Keith T. Butler
DOI Paper
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve …
Isabel Creed, Tim Rein, Ingvars Vitenburgs, Wojciech G. Stark, Viktor Ellingsson, Ahmed Y. Ismail, Guangyu Liu, Yuchen Lou, Bradley A. A. Martin, Cyprien Bone, Matthew A. H. Walker, Mueen Taj, Shirui Wang, Kelvin Wong, Ruiqi Wu, Prakriti Kayastha, Bingqing Cheng, Aditi Krishnapriyan, Michele Ceriotti, Marcel F. Langer, Jarvist Moore Frost, Alex M. Ganose, Venkat Kapil, Keith T. Butler
arXiv