Live from NeurIPS: Faster, More Accurate Generation of Molecular Properties with ET-Flow

At NeurIPS, Majdi Hassan from ‪@valence_labs‬ powered by Recursion explains ET-Flow - Equivariant Transformer Flow-Matching for Molecular Conformer Generation – which uses a generative technique called flow matching to quickly generate lots of molecular poses, or conformations, in order to more accurately represent molecules.

▪️ The ET-Flow method is parameter efficient, generating conformations in as little as five steps, Majdi explains, making it great for high throughput applications. And the molecules are really physically possible, based on a number of metrics.

▪️ Being able to generate numerous molecular conformations is important for drug discovery – helping researchers to understand a molecule’s properties – to determine, for instance, if a large molecule is flexible and can fold, allowing it to permeate a membrane.

▪️ And the tool can help researchers find where certain features match up between a bioactive molecule and a database of molecules in order to discover new hits.

👉 Read the ET-Flow paper here: https://arxiv.org/abs/2410.22388

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