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We need to convert keras.io examples to work with Keras 3.
This involves two stages:
## Stage 1: tf.keras backwards compatibility check
Keras 3 is intended as a drop-in replacement for tf.ker…
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Basics now implemented in epsman.elecStructure.EShandler(), using [CCLIB functionality](https://cclib.github.io/) on the backend.
Current status:
- Read Gamess log files OK.
- Files from writeM…
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Dear Dr.
I had some trouble when I picked the initial fragment to generate moleculars following the tutorial 001.If the initial fragment only has one ring inside,it is successful.But if the outer pa…
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Hi, I'm really loving the Molecular Nodes software.
I've seen some questions about the settings for the molecular surface generation and thought I would just ask where the radii are defined for the…
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In preparation for a long needed overhaul (and a workshop in early 2021 I am planning), let's collect tickets and issues related to combinatorial species here. An earlier roadmap is #10662. An ear…
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Does the seh_chembl.csv file contain the results from the GFlowNet model output? I am just checking if I am interpreting the CSV correctly.
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Graph generative models are important for the tasks we have been describing.
The core idea is to posit a model which defines some distribution over graphs ```P(G)```, for instance via a low dimensi…
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- **Marcel Ritter**
- **Beginner**
- **20 Minutes**
- **OpenGL, Tessellation, F#, Multiplatform**
# \
## The talk
### One-sentence summary
Presentation of the concept and the implementati…
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Here are the first round reviews from the Diagnostics manuscript as an itemized list and the full text:
- [ ] Reviewer 1.1 --> #1173
- [ ] Reviewer 1.2 (this is a long one, we could split it up)
…
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reported by: @CloudyLex
The appendix to this paper has a nice discussion of Rayleigh scattering. We could use this to improve our treatment.
```
A New Generation of Los Alamos Opacity Tables
Col…