Adrián E. Roitberg

1. Less is more: Sampling chemical space with active learning
   2018/05/22 by Justin S. Smith, Benjamin Nebgen, Ben Nebgen +4 · 79 citations
   Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Crystallography and molecular interactions
2. AmberTools
   2023/10/08 by David A. Case, Hasan Metin Aktulga, Kellon Belfon +44 · 62 citations
   Biochemistry, Genetics and Molecular Biology · Decision Sciences · #Metabolomics and Mass Spectrometry Studies #Protein Structure and Dynamics #Scientific Computing and Data Management
3. QSAR without borders
   2020/01/01 by Eugene Muratov, Jürgen Bajorath, Robert P. Sheridan +16 · 19 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Bioinformatics #Machine Learning in Materials Science
4. Machine Learning of Reactive Potentials
   2024/06/28 by Yinuo Yang, Shuhao Zhang, Kavindri D. Ranasinghe +4 · 6 citations
   Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Protein Structure and Dynamics