Chinmay Rout

hii @cheongw. You've hit a very common challenge with 3D structural featurization. The series of Failed to featurize datapoint X. Appending empty array warnings strongly suggests that the RdkitGridFeaturizer is...

"Great catch, @rbharath . This is a highly valuable reference. The PNAS dataset of 137 clinical-stage antibodies with $\approx12$ developability metrics (e.g., $\text{Tm}, \text{PSR}, \text{HIC}$) would be an excellent, high-value...

Hi @JustHereForWork! Your error is happening because your materials.txt file only contains one material, and because the line begins with #, it is treated as a comment, so gprMax reads...

I agree with @rbharath —the methods used for Variable Domain Modeling in this paper are definitely worth investigating and re-implementing. Since the original training data is proprietary, we should focus...

Hi @Franreno! So the plotting scripts (plot_Ascan, plot_Bscan, and the other tools in tools/plotting) were originally written as interactive utilities intended to be run on a local machine where plt.show()...

This is a great suggestion for standardizing our PBC implementation! Using the native $\text{SciPy}$ feature would be excellent for code maintainability, assuming the performance is competitive.I can take on the...

Thanks for raising this crucial performance issue and for providing such clear context, especially the link to the existing workaround in HydrogenBondAnalysis! You've correctly identified the root cause: the lack...

> An interface to GNU Octave language is missing. It would be nice to have a `volesti` package in the [Octave Packages](https://gnu-octave.github.io/packages/) index that would allow Octave users to use...

This is an excellent and much-needed example! You're right @hmacdope , while reading from a NamedStream(StringIO, ...) is well-documented, the ability to write to an in-memory buffer is a highly...

Thank you for the clear feedback.