Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

• Published in: Chemical science (Cambridge) Vol. 12; no. 2; pp. 779 - 79
• Main Authors: Nigam, AkshatKumar, Pollice, Robert, Krenn, Mario, Gomes, Gabriel dos Passos, Aspuru-Guzik, Alán
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 20.04.2021; The Royal Society of Chemistry
• Subjects: Algorithms; Chemistry; Interpolation; Inverse design; Machine learning; Molecular structure; Optimization; Photovoltaic cells; Training

Inverse design allows the generation of molecules with desirable physical quantities using property optimization. Deep generative models have recently been applied to tackle inverse design, as they possess the ability to optimize molecular properties directly through structure modification using gra...