953 citations · 3.5k across the 41 of their papers we have counts for
7 papers · 1 filter
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin +3
Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and…
Geometry of energy landscapes and the optimizability of deep neural networks
Simon Becker, Yao Zhang, Alpha A. Lee
Deep neural networks are workhorse models in machine learning with multiple layers of non-linear functions composed in series. Their loss function is highly non-convex, yet empiric…
Fluctuation-induced forces in homogeneous isotropic turbulence
Vamsi Spandan, Daniel Putt, Rodolfo Ostilla-Mónico +1
Understanding force generation in non-equilibrium systems is a significant challenge in statistical physics. We uncover a surprising fluctuation-induced force between two plates im…
Energy-entropy competition and the effectiveness of stochastic gradient descent in machine learning
Yao Zhang, Andrew M. Saxe, Madhu S. Advani +1
Finding parameters that minimise a loss function is at the core of many machine learning methods. The Stochastic Gradient Descent algorithm is widely used and delivers state of the…
Screening Lengths in Ionic Fluids
Fabian Coupette, Alpha A. Lee, Andreas Härtel
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries an…
Casimir force in dense confined electrolytes
Alpha A. Lee, Jean-Pierre Hansen, Olivier Bernard +1
Understanding the force between charged surfaces immersed in an electrolyte solution is a classic problem in soft matter and liquid-state theory. Recent experiments showed that the…
Controlling polyelectrolyte adsorption onto carbon nanotubes by tuning ion-image interactions
Alpha A. Lee, Sarah V. Kostinski, Michael P. Brenner
Understanding and controlling polyelectrolyte adsorption onto carbon nanotubes is a fundamen- tal challenge in nanotechology. Polyelectrolytes have been shown to stabilise nanotube…