Leif Seute

icon location PhD student in machine learning and physics at HITS and Heidelberg University

Results 3 issues of Leif Seute

Availability of benchmarking datasets from espaloma 0.3.0

3 comment

Hello there! I would like to reproduce the results from table 1 of the espaloma 0.3.0 paper. ![image](https://github.com/choderalab/espaloma/assets/100681733/68d5ca81-59aa-415c-a4e4-b63bc6306b2a) Is there a way to obtain the datasets used for creating this...

question :question:
reproducibility :microscope:
paper :roll_of_paper:

[Question] Evaluating Amber ff14SB and espaloma on Pepconf

Hello, I am trying to reproduce the QM-fitting results from the table in figure 4a) from the paper (https://arxiv.org/abs/2010.01196). There, you compare espaloma with Amber ff14SB as baseline on the...

OptimizationRecord.status 'ERROR' in 75% of the records in "OpenFF PEPCONF OptimizationDataset v1.0"

2 comment

Hello, 5755 of the 7560 recorded trajectories in "OpenFF PEPCONF OptimizationDataset v1.0" currently have an error (at least when I am trying to load them): ![pepconf_screenshot](https://user-images.githubusercontent.com/100681733/201354761-9a7cca43-a1f7-4dc0-9fb5-592d4ee4fa7a.png)