-
Dear Author's,
I am currently working on a project focused on molecular generation using diffusion models. I have come across the code for the two-stage generation process from your research on Gene…
-
Dear developer,
We are getting the molecule results from synthemol in the step of molecule generation. However, we noticed that some high-score molecules have missing information for the building …
-
# What's the best way of generating larger solid state structures?
- test generation of metal clusters (_just try & error?_)
## Possible solutions
1. possibly attachment of small molecules
2. …
-
Dear Author,
I hope this message finds you well. I've been working with the model. The provided [README](https://github.com/acharkq/MolCA/blob/main/README.md) includes a script for fine-tuning spec…
-
Hi,
Thanks for releasing the code. I was trying out the [trained model](https://huggingface.co/osunlp/LlaSMol-Mistral-7B) for Property Prediction - Clintox. I used the following snippet (as suggest…
-
### Model Name
Pharmacophore-guided molecular generation
### Model Description
Based on a molecule's pharmacophore, this model generates new molecules de-novo to match the pharmacophore. A graph ne…
-
- [ ] add informative tooltips explaining how different elements work
- [ ] highlight substructure matching inverted MCS. Possibly with reactions
- [x] fix typo in generation tab
- [ ] Fragment tab…
-
Matteo is providing a new set of molecules that need to be added to the graph database. The expectation is that there will be about 200M molecules.
To process this we need to re-instate the fragmentat…
-
Dear All,
Thanks for creating this tool.
I am trying to generate big molecules with surge tool. I know that the tool is working pretty good with small molecules but I am having some errors when …
-
Hello, thank you for sharing your work.
I have a **question** regarding the decoding process. I'm curious about how to decode more than one molecule from a specific latent space, especially those …