Negative Data in Data Sets for Machine Learning Training

Affiliations

• ¹ Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.
• ² Department of Chemical Engineering and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
• ³ Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Pepparedsleden 1, SE-431 83 Mölndal, Sweden.
• ⁴ Early Chemical Development, Pharmaceutical Sciences, R&D, AstraZeneca, Macclesfield SK10 2NA, U.K.
• ⁵ Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca, Gothenburg, Pepparedsleden 1, SE-431 83 Mölndal, Sweden.