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First of all, thank you for making this wonderful macromolecular structure visualization tool available and open-source :)
I am trying to embed Mol* in a website, and I would like to have a custom …
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Hello,
While experimenting with differently sized graphs I observed that when threadpool is used it only works for graphs of the same size. If it is documented somewhere its fine, although ThreadPo…
tinca updated
1 month ago
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**Is your feature request related to a problem? Please describe.**
Hi! I could not find the option to specify the ions to use during system preparation, what in tleap would be addIons2 or pname/nname…
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GNN Intro Review
_The following peer review was solicited as part of the Distill review process._
_**The reviewer chose to waive anonymity.** Distill offers reviewers a choice between anon…
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# Active papers installation
## Environment
`active_papers.yml`
```yaml
name: active-papers
channels:
- conda-forge
dependencies:
- python=3.5
- pip
- h5py>=2.2
- numpy>=1.6
…
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Dear Zhong Yang,
I tried to train the model with 3 RTX 3090. The [training data](https://ufile.io/5towtegh) are generated via `abacus`, which includes 60 structures of 96 atoms Mg2Ge. I get an Erro…
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I've noticed that under certain conditions, `StochasticSystem.evolve()` can produce negative counts which should not be possible if I'm not mistaken. I've pushed a branch (`neg-counts`) which has a s…
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Coordinates based on transcripts depend on the exon structure at least. Coding position requires also cds start and end.
Proposal: Implement TranscriptLocation, à la HGVS, by creating a class that …
reece updated
2 years ago
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I wonder if it would be possible to improve on that front:
Currently, I observe 20 GB of RAM being used while training on a rather smallish dataset
(160 datapoints w/ 4428 features each; and this …
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I run your code on DrugOOD for 5 times, but the result has very high variance. For example, the AUC-ROC on data_assay_ec50 are 71.41, 72.39, 61.93, 64.70, 67.24.
I can't understand why this happen. …