Sanjeev Raja

Hello, Couple questions: 1. Is the convolutional autoencoder described in section 5.1 of your paper completely unsupervised, or does it incorporate bounding box label info at the bottleneck layer like...

Simulate multiple initial conditions simultaneously?

1

Is there a way in the codebase to simulate MD with the trained potentials on multiple initial conditions in parallel (e.g using the existing Simulator class from mdsim/md/ase_utils)? Would be...

High PDE residual error for 2D reaction diffusion dataset

3

When running the provided data generation code for 128x128 2D reaction diffusion, I am observing very high PDE residual at the beginning of the trajectory. The lowest that the residual...

Number of SCF iterations per sample?

1

Can the number of SCF steps required to converge each single-point calculation in the dataset be easily made available? This would be very helpful and interesting.