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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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https://t.co/exbvDQaP2J
https://github.com/mims-harvard/TDC/tree/gh-pages/single_pred_tasks/MPC
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Series 4 optimization through Collective Intelligence
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Human Collective Intelligence (HCI) is the knowledge, skills & intuition of all the members of a team empowered by their real-time col…
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Molecular closures are necessary for doing calculations of phase separating systems with thermal interactions. Without these closures, PRISM predicts the wrong critical temperature scaling with molecu…
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I think an updated readme will help to see how different components are connected, even if the structure of the project might change. I'll volunteer to do this since it will help me get a better sense…
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- [ ] A tutorial on DeepChem dataloaders and how a DataLoader can be used to load in a new dataset
- [ ] A tutorial on deep microscopy, focusing on cell counting and cell segmentation
- [x] A tuto…
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## 🚀 Feature
Directed message passing base on edges message passing which is different from the current MessagePassing class.
Paper: **Analyzing Learned Molecular Representations for Property Pred…
CM-BF updated
4 years ago
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Hi.
I am wondering if the (extended) Kalman filter optimizer can be applied to classification problems. I am interested in using a training code which is designed for molecular property prediction (b…
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Hi! I was looking through the installation guide for ChemRL GEM at the following link. [https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/pretrained_compound/ChemRL/GEM](url).
I have downlo…
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### 🚀 The feature, motivation and pitch
I'd like to implement the paper [Geometry-enhanced molecular representation learning for property prediction](https://www.nature.com/articles/s42256-021-00438-…