Hocky and White argue that NLP models capable of generating code from natural language prompts will fundamentally alter how chemists interact with scientific software, reducing barriers to computational research and reshaping programming pedagogy.
This position paper demonstrates that genetic algorithms (GAs) perform surprisingly well on molecular generation benchmarks, often outperforming complex deep learning methods. The authors propose the GA criterion: new molecule generation algorithms should demonstrate a clear advantage over GAs.
This 2022 perspective paper reviews 250 years of chemical notation evolution and proposes 16 concrete research projects to extend SELFIES beyond traditional organic chemistry into polymers, crystals, and reactions.
Levinthal’s 1969 perspective paper defined the protein folding paradox by demonstrating the impossibility of random search, establishing the need for kinetic pathways that guide folding faster than thermodynamic equilibration allows.