Conor Parks

icon location I am a Chemical Engineering PhD from Purdue University. I studied under prof. Doraiswami Ramkrishna. My background is in molecular dynamics

Results 3 issues of Conor Parks

[BUG]:

4 comment

**Describe the bug** I am currently unable to reproduce the top-k SMILES metric MPN model results from the MolPAL paper using the code in this github repo. Tables S1-S3 list...

bug

[QUESTION]: training dataloader is currently defined with shuffle=False. Is this intentional?

1 comment

Hello, I have really enjoyed going through the molpal codebase. While studying the code, I noticed that the default value for shuffle in the MoleculeDataLoader class is False. Currently, train_dataloader...

question

Obtaining FE estimate using time reversed data for convergence analysis

Hello, I am running ABFE calculation using openmmtools/openmm. To estimate the FE change for a component of the FE cycle, I am currently using the code below: ``` reporter =...