Molecule Generation - Groups

QM9 and ZINC250k Datasets

The dataset used in the paper for molecule generation tasks.

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Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery.

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Molecule Generation Dataset

The dataset used in the paper is a molecule generation dataset, which includes molecules with features and edge features.

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GEOM-Drug

Small molecule drugs perform biological functions by binding to particular protein pockets based on their 3D structures. Recently, both academia and industry started to focus on...

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QM9 and ZINC datasets

The QM9 and ZINC datasets are used for molecule generation. The QM9 dataset contains ∼134,000 organic molecules with at most 9 atoms, and the ZINC dataset includes 250,000...

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D-Flow: Differentiating through Flows for Controlled Generation

The dataset used in the paper D-Flow: Differentiating through Flows for Controlled Generation

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QM9

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...

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7 datasets found