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Adding a new tab with most potent molecule generation tools
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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…
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I am a novice for graph generation. I notice the vae in PyG only can generate Adjacency matrix. Could you help me implememt the graphvae for molelualr generation? How to generate the atom type and bo…
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### Model Name
Hybrid CLM
### Model Description
Leveraging molecular structure and bioactivity with chemical language models for drug design
### Slug
activity-focused molecular design generation
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**Description:**
Enhance usability by generating session files that can be opened in molecular visualization tools like Chimera or PyMOL. These session files should include B-factor-based coloring, m…
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I am going to implement some of the generative models (VAE, AAE, ...) for molecular generation in deepchem. For this purpose, I think [moses](https://github.com/molecularsets/moses) library can be a g…
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### 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…
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Thanks for the lovely work! Are there any example scripts for generating conformational ensembles for proteins similar to what is done in the paper [Towards equilibrium molecular conformation generati…
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I'm curious; I've trained a 20M MAMBA model for molecular generation, and it seems to fair quite badly when trained on small datasets. I added a dropout layer since it seems to overfit otherwise, but …
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Can chainer chemistry do molecular generation or design tasks?