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**Summary !!!**
- **BioModel Name**: Zeng2022 - Prediction of molecular properties and drug targets using a self-supervised learning framework
- **BioModel Tag**: fair AIML, Machine learning mo…
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### Model Name
DelFTa quantum mechanical properties prediction
### Model Description
DelFTa predicts quantum-mechanical properties of drug-like molecules. It uses 3D message-passing neural networks…
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[Graph neural bayesian optimization for virtual screening](https://openreview.net/forum?id=t3PzfH98Mq)
```bib
@inproceedings{wang2023graph,
title={Graph neural bayesian optimization for virtual…
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**Summary !!!**
- **BioModel Name**: Zeng2022 - Prediction of molecular properties and drug targets using a self-supervised learning framework for HIV
- **BioModel Tag**: fair AIML, Machine lea…
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Eur J Pharm Biopharm. 2020 Sep 14;S0939-6411(20)30283-6.
Johanna Eriksson, Helena Thörn, Hans Lennernäs, Erik Sjögren
https://pubmed.ncbi.nlm.nih.gov/32941997/
Abstract
Systemic exposure of in…
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Experts in the field of drug design/molecule prediction with GNNs could be interested in writing a notebook on leveraging mlx-graphs in this field.
We can implement required datasets/features if need…
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https://doi.org/10.1021/acscentsci.6b00367 (preprint https://arxiv.org/abs/1611.03199)
> Recent advances in machine learning have made significant contributions to drug discovery. Deep neural netwo…
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Dear All,
In the paper it is mentioned that 250 000 drug-like molecules were used to train the autoencoder-system
And for training the Gaussian-process 2000 Molecules were used.
However the pr…
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### Describe the bug
I am trying to run bot but its giving me runtime error for YAML File. I checked YAML FILE for error. ITs not having any Issue
### Steps to reproduce
Its on modified yaml …
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https://arxiv.org/abs/1704.07555
> This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to gener…