239 citations · 444 across the 5 of their papers we have counts for
4 papers · 1 filter
Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes
Penelope Jones, Fabian Coupette, Andreas Härtel +1
Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes rema…
Investigating 3D Atomic Environments for Enhanced QSAR
William McCorkindale, Carl Poelking, Alpha A. Lee
Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of mo…
Materials Graph Transformer predicts the outcomes of inorganic reactions with reliable uncertainties
Shreshth A. Malik, Rhys E. A. Goodall, Alpha A. Lee
A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel mate…
Machine learnt approximations to the bridge function yield improved closures for the Ornstein-Zernike equation
Rhys E. A. Goodall, Alpha A. Lee
A key challenge for soft materials design and coarse-graining simulations is determining interaction potentials between components that give rise to desired condensed-phase structu…