57 citations · 108 across the 4 of their papers we have counts for
Showing 2019Show all
2 papers · 1 filter
cs.OH2019
Value-Added Chemical Discovery Using Reinforcement Learning
Peihong Jiang, Hieu Doan, Sandeep Madireddy +2
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can…
physics.comp-ph2019★ 57 cited
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations
Logan Ward, Ben Blaiszik, Ian Foster +3
Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we ass…