26 citations · 26 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2019★ 26 cited
The Chemical Space of B, N-substituted Polycyclic Aromatic Hydrocarbons: Combinatorial Enumeration and High-Throughput First-Principles Modeling
Sabyasachi Chakraborty, Prakriti Kayastha, Raghunathan Ramakrishnan
Combinatorial introduction of heteroatoms in the two-dimensional framework of aromatic hydrocarbons opens up possibilities to design compound libraries exhibiting desirable photovo…
physics.comp-ph2016
Genetic optimization of training sets for improved machine learning models of molecular properties
Nicholas J. Browning, Raghunathan Ramakrishnan, O. Anatole von Lilienfeld +1
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to m…