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Found 3 papers, 3 papers with code
An adaptive graph learning method for automated molecular interactions and properties predictions
In fact, the pursuit of high prediction performance on a limited number of datasets has crystallized their architectures and hyperparameters, making them lose advantage in repurposing to new data generated in drug discovery.
Ranked #1 on
Drug Discovery
on ToxCast (Toxicity Forecaster)
RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions
RetroPrime achieves the Top-1 accuracy of 64. 8% and 51. 4%, when the reaction type is known and unknown, respectively, in the USPTO-50 K dataset.
Ranked #13 on
Single-step retrosynthesis
on USPTO-50k
TrimNet: learning molecular representation from triplet messages for biomedicine
These advantages have established TrimNet as a powerful and useful computational tool in solving the challenging problem of molecular representation learning.
Ranked #1 on
Drug Discovery
on MUV
