How generative AI can help scientists synthesize complex materials

Good news! Alchemy in the age of machine learning & AI! This is only the beginning!

How much will ML & AI accelerate material science?

"... Now, ... researchers have created an AI model that guides scientists through the process of making materials by suggesting promising synthesis routes. In a new paper, they showed the model delivers state-of-the-art accuracy in predicting effective synthesis pathways for a class of materials called zeolites, which could be used to improve catalysis, absorption, and ion exchange processes. Following its suggestions, the team synthesized a new zeolite material that showed improved thermal stability.

The researchers believe their new model could break the biggest bottleneck in the materials discovery process. ..."

From the abstract:

"The synthesis of crystalline materials, such as zeolites, remains a notable challenge owing to a high-dimensional synthesis space, intricate structure–synthesis relationships and time-consuming experiments.

Here, considering the ‘one-to-many’ relationship between structure and synthesis, we propose DiffSyn, a generative diffusion model trained on over 23,000 synthesis recipes that span 50 years of literature.

DiffSyn generates probable synthesis routes conditioned on a desired zeolite structure and an organic template.

DiffSyn a chieves state-of-the-art performance by capturing the multi-modal nature of structure–synthesis relationships. We apply Diffsny to differentiate among competing phases and generate optimal synthesis routes.

As a proof of concept, we synthesize a UFI material using DiffSyn-generated synthesis routes. These routes, rationalized by density functional theory binding energies, resulted in the successful synthesis of a UFI material with a high Si/AlICP of 19.0, which is expected to improve thermal stability."

How generative AI can help scientists synthesize complex materials | MIT News | Massachusetts Institute of Technology "MIT researchers’ DiffSyn model offers recipes for synthesizing new materials, enabling faster experimentation and a shorter journey from hypothesis to use."

DiffSyn: a generative diffusion approach to materials synthesis planning (no public access)

DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (preprint, open access)

Radical reactions for reversible click chemistry

Amazing stuff! Headline of the day! Let it click! Or let it whip like the Dazz Band!

"Click reactions—the subject of the 2022 Nobel Prize in Chemistry—come in many forms, but they all share a few key features. Namely, click chemistry forges new chemical bonds quickly, selectively, and irreversibly.

That last feature has now become a bit more optional.

A team ... have published a paper detailing their radical new approach to click chemistry: a bond formation between phenothiazine dyes and amines that can be undone using ultraviolet light ..."

From the editor's summary and the abstract:

"Editor’s summary

Click chemistry refers to a growing class of coupling reactions that proceed rapidly to high conversion under mild conditions while avoiding competing pathways and generating relatively little waste. The main drawback to this technique is that the strong driving force underlying these favorable properties tends to prevent reversibility. Zhao et al. report an oxidative coupling between amines and phenothiazines that manifests click-like efficiency at room temperature. However, the resulting sulfur-nitrogen bond can be reductively cleaved with similar efficiency by irradiation in the near-ultraviolet range. ...

Abstract

Click reactions, which are characterized by rapid, high-yielding, and highly selective coupling of two reaction partners, are powerful tools in synthesis but are rarely reversible. Innovative strategies that reverse such couplings in a precise and on-demand manner, enabling a click-clip sequence, would greatly expand the technique’s versatility. Herein, a click and clip reaction pair is demonstrated by manipulation of a sulfilimine linkage. Phenothiazines and amines are rapidly and quantitatively coupled through oxidative sulfilimine bond formation with N-bromosuccinimide, and the resulting sulfilimine bromides then undergo quantitative reversion to the phenothiazines and amines through photoreduction at 380 nanometers. This protocol enables fabrication of depolymerizable macromolecules and reversible modification of aminosaccharides, demonstrating high selectivity and efficiency for manipulating sulfilimine linkages in complex systems."

Radical reactions for reversible click chemistry

Radical-mediated click-clip reactions (no public access)