Message Passing Network with Iterative Charge Equilibration (MPNICE)
Message Passing Network with Iterative Charge Equilibration (MPNICE)
Karl Leswing
Do something every day.
Latest posts
Introducing FEP Protocol Builder
FEP Protocol Builder
pKa Prediction with Graph Neural Networks
pKa Prediction with Graph Neural Networks
QRNN for Liquid Electrolyte Simulation
QRNN for Liquid Electrolyte Simulation
Introducing the Charge Recursive Neural Network (QRNN)
Introducing the Charge Recursive Neural Network (QRNN)
Book Chapter on Active Learning FEP
I recently helped out on writing a book chapter on effective protocols for applying active learning to Free Energy Calculations.
Efficient Exploration with Docking and Deep Learning
I recently helped put out a preprint on combining active learning with docking for virtual screening applications.
Shut The Box
Shut The Box
Covid Test Pooling
Test Pooling
Set Trainer
Since high school I have been bad at the board game Set.