Related Experiment Video
Updated: May 24, 2025

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes
Published on: December 16, 2019
Generative discovery of safer chemical alternatives using diffusion modeling: A case study in green solvent design
Zhichao Tan1, Kunsen Lin2, Youcai Zhao3
1The State Key Laboratory of Pollution Control and Resource Reuse, School of Environmental Science and Engineering, Tongji University, Shanghai 200092, China; Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, China.
Abstract:
Over the past century, advancements in chemistry have significantly propelled human innovation, enhancing both industrial and consumer products. However, this rapid progression has resulted in chemical pollution increasingly surpassing planetary boundaries, as production and release rates have outpaced our monitoring capabilities. To catalyze more impactful efforts, this study transitions from traditional chemical assessment to inverse chemical design, introducing a generative graph latent diffusion model aimed at discovering safer alternatives. In a case study on the design of green solvents for cyclohexane/benzene extraction distillation, we constructed a design database encompassing functional, environmental hazards, and process constraints. Virtual screening of previous design dataset revealed distinct trade-off trends between these design requirements. Based on the screening outcomes, an unconstrained generative model was developed, which covered a broader chemical space and demonstrated superior capabilities for structural interpolation and extrapolation. To further optimize molecular generation towards desired properties, a multi-objective latent diffusion method was applied, yielding 19 candidate molecules. Of these, 7 were identified in PubChem as the most viable green solvent candidates, while the remaining 12 as potential novel candidates. Overall, this study effectively designed green solvent candidates for safer and more sustainable industrial production, setting a promising precedent for the development of environmentally friendly alternatives in other areas of chemical research.
Related Concept Videos
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Cycloaddition Reactions: Overview
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism
Hydrolysis of Chlorobenzene to Phenol: Dow Process
Conformations of Cycloalkanes

