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Since the inputs are graphs and couldn't be squeezed onto one axis, how should we visualize the uncertainty predictions in regression tasks?
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A common task for DeepChem users is to design a molecule that satisfies a number of different objectives. For example, a user might want to design a molecule that is within a given solubility range, b…
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Another overdue post (that I thought I’d already made public), on some lovely new data related to the use of Aldehyde Oxidase (AO) as a synthetic tool for late stage functionalisation. See #485 for ba…
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Due to personal exigencies @MedChemProf cannot upload directly and has therefore passed along a data sheet from some months back. It contains a few matched pairs in a metabolic study by Forma Therap…
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Date: Monday 9th Oct 2023
Time: 5pm BST ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=10&day=9&hour=16&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152&…
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I followed the instructions in the GitHub repo bondnet branch to use the updated version of bondnet.
When I tried to train, I get the following error:
(rxnrep) Adityas-MacBook-Pro:rxnrep adityab…
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Hello @mattodd @edwintse,
At @ersilia-os we have tried to generate new Series 4 candidates. In short, we provide two tables:
* A list of >100k molecules obtained with a generative model: [downlo…
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Hi all,
We’ve already caught up with @mattodd about this but will just give a quick intro for everybody else. Evariste Technologies is a start-up focusing on a probabilistic approach to drug disco…
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**Summary !!!**
- **BioModel Name**: Swanson2023 - ADMET-AI: To evaluate the pharmacokinetics property of large-scale chemical libraries
- **BioModel Tag**: Machine learning model, Ersilia
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