×
Well done. You've clicked the tower. This would actually achieve something if you had logged in first. Use the key for that. The name takes you home. This is where all the applicables sit. And you can't apply any changes to my site unless you are logged in.

Our policy is best summarized as "we don't care about _you_, we care about _them_", no emails, so no forgetting your password. You have no rights. It's like you don't even exist. If you publish material, I reserve the right to remove it, or use it myself.

Don't impersonate. Don't name someone involuntarily. You can lose everything if you cross the line, and no, I won't cancel your automatic payments first, so you'll have to do it the hard way. See how serious this sounds? That's how serious you're meant to take these.

×
Register


Required. 150 characters or fewer. Letters, digits and @/./+/-/_ only.
  • Your password can’t be too similar to your other personal information.
  • Your password must contain at least 8 characters.
  • Your password can’t be a commonly used password.
  • Your password can’t be entirely numeric.
Enter the same password as before, for verification.
Login

Grow A Dic
Define A Word
Make Space
Set Task
Mark Post
Apply Votestyle
Create Votes
(From: saved spaces)
Exclude Votes
Apply Dic
Exclude Dic

Synthetic Data from Diffusion Models Improve Drug Discovery Prediction

Click here to flash read.

arXiv:2405.03799v1 Announce Type: cross
Abstract: Artificial intelligence (AI) is increasingly used in every stage of drug development. Continuing breakthroughs in AI-based methods for drug discovery require the creation, improvement, and refinement of drug discovery data. We posit a new data challenge that slows the advancement of drug discovery AI: datasets are often collected independently from each other, often with little overlap, creating data sparsity. Data sparsity makes data curation difficult for researchers looking to answer key research questions requiring values posed across multiple datasets. We propose a novel diffusion GNN model Syngand capable of generating ligand and pharmacokinetic data end-to-end. We show and provide a methodology for sampling pharmacokinetic data for existing ligands using our Syngand model. We show the initial promising results on the efficacy of the Syngand-generated synthetic target property data on downstream regression tasks with AqSolDB, LD50, and hERG central. Using our proposed model and methodology, researchers can easily generate synthetic ligand data to help them explore research questions that require data spanning multiple datasets.

Click here to read this post out
ID: 843239; Unique Viewers: 0
Unique Voters: 0
Total Votes: 0
Votes:
Latest Change: May 8, 2024, 7:32 a.m. Changes:
/u/anonymous
Dictionaries:
Words:
Spaces:
Views: 8
CC:
No creative common's license
Comments: