Use cases

Chemistry optimization is useful for drugs, materials synthesis.

Dual use

It is important to first consider dual-use and potential intentional or accidental harm that could come from the generation steps. Any GenAI enabled solution must necessarily have guardrails to prevent the synthesis of chemicals or byproducts that are harmful to people or to the environment.

Dual use of artificial-intelligence-powered drug discovery

### Drugs

Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii

DRUGASSIST: A LARGE LANGUAGE MODEL FOR MOLECULE OPTIMIZATION https://arxiv.org/pdf/2401.10334.pdf

Components

Protocol Optimization

BAYESIAN OPTIMIZATION OF CATALYSTS WITH IN-CONTEXT LEARNING Uses LLMs to optimize synthesis procedures and prediction of properties. They allow for in-context learning.

Paper

### Reaction Optimization

Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction IMPORTANT uses heirarchichal metagraphs to stitch-together molecular nodes.

This results in leaves that are 'actual' molecules. Using graph neural-diffusion, it does amazingly well even with minimal data-sets (100 examples).

Probing the chemical ‘reactome’ with high-throughput experimentation data

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

Developments The authors introduce a reaction representation, GraphRXNX that predicts reactions with graph-neuralnetworks. The model predicted graphical dataset reactions beyond baseline models.

Optimizing Chemical Reactions with Deep Reinforcement Learning (2017)

The authors reveal the use of models that iteratively improve outcomes for lab in loop optimization using deep learning models. Using RNN-enabled re-inforcement learning. The resulting Deep Reaction Optimizer (DRO) is supposed to "guide interactive decision-making procedure in optimizing reactions" by combining deep RL with chemistry domain knowledge.

### Confirmation prediciton

Papers for Molecular Design using DL Provides a large set of papers

Models

ChemLLM: A Chemical Large Language Model

Paper

## Frameworks

GitHub Repo stars Datamol is a python lybrary to work with molecules on top of RDKit

RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.