LessWrong (30+ Karma)

“Generative ML in chemistry is bottlenecked by synthesis” by Abhishaike Mahajan


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Introduction

Every single time I design a protein — using ML or otherwise — I am confident that it is capable of being manufactured. I simply reach out to Twist Biosciences, have them create a plasmid that encodes for the amino acids that make up my proteins, push that plasmid into a cell, and the cell will pump out the protein I created.

Maybe the cell cannot efficiently create the protein. Maybe the protein sucks. Maybe it will fold in weird ways, isn’t thermostable, or has some other undesirable characteristic.

But the way the protein is created is simple, close-ended, cheap, and almost always possible to do.

The same is not true of the rest of chemistry. For now, let's focus purely on small molecules, but this thesis applies even more-so across all of chemistry.

Of the 1060 small molecules that are theorized to exist, most are likely extremely [...]

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Outline:

(00:16) Introduction

(02:23) What is a small molecule anyway?

(05:31) Why is synthesis hard?

(11:45) How the synthesis bottleneck manifests in ML

(17:36) Potential fixes

(17:39) Synthesis-aware generative chemistry

(24:36) Improvements in synthesis

(26:48) Steelman

The original text contained 7 images which were described by AI.

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First published:

September 16th, 2024

Source:

https://www.lesswrong.com/posts/K8vtpBvGzEyFEjhxK/generative-ml-in-chemistry-is-bottlenecked-by-synthesis

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Narrated by TYPE III AUDIO.

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Images from the article:

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