2 papers
q-bio.QM2021
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
Austin Clyde, Ashka Shah, Max Zvyagin +2
Scaffold based drug discovery (SBDD) is a technique for drug discovery which pins chemical scaffolds as the framework of design. Scaffolds, or molecular frameworks, organize the de…
cs.LG2021
CrossedWires: A Dataset of Syntactically Equivalent but Semantically Disparate Deep Learning Models
Max Zvyagin, Thomas Brettin, Arvind Ramanathan +1
The training of neural networks using different deep learning frameworks may lead to drastically differing accuracy levels despite the use of the same neural network architecture a…