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Normal config files with context references looks like:
```
module.exports = {
title: 'teaser-list',
context: {
items: [
'@molecules-teaser',
'@molecul…
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### Basic information
* My operating system: Windows 11
* My mzmine version: 4.1.0
### What happened
I tried to create my spectral library from the library generation workflow following the …
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Thanks for your work on roshambo! Has anyone managed to get roshambo working in a docker image? Here is my attempt:
Dockerfile:
```
FROM mambaorg/micromamba:1.5.9 as micromamba
FROM nvidia/cud…
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https://arxiv.org/abs/1705.10843
"In unsupervised data generation tasks, besides the generation of a sample based on previous observations, one would often like to give hints to the model in order …
mrwns updated
7 years ago
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Hello, I am very happy to see your research. I want to use the trained generation model to randomly generate molecules without setting any conditions, but I don't know how to operate, so please give m…
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Adding support for loading molecule topologies from JSON files. For large and simple systems, JSON-based topology files are easily created and speed up the generation of the topology object tremendou…
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Hi authors,
Thank you for your impressive paper and kind release of the codes. I am inspired by the ORGAN and ORGANIC work, and would like to play with that to see how powerful the RL+GAN is in de-…
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```
...
@torch.no_grad()
def generate(self, num_sample, max_resample=20, off_policy=False, max_step=30 * 2, initial_smiles="C", verbose=0):
is_training = self.training
…
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Thank you for providing the code so that I could see how simple and effective it could be written.
No doubt it is a very good code, but I still have some questions.
First of all, for example, about …
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As we continue to explore the best ways to generate data for future iterations of SPICE, it would be useful to apply a variety of dataset generation strategies to a simplified chemical space to enable…