Omkar2118/datasets huggingface dataset:
MolOpt
Full name: Molecular Optimization

Open-source benchmark for Practical Molecular Optimization (PMO), to facilitate the transparent and reproducible evaluation of algorithmic advances in molecular optimization. This repository supports 25 molecular design algorithms on 23 tasks with a particular focus on sample efficiency (oracle calls).

Introducing paper: Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Guacamol
Full name: Guacamol

Benchmark for de novo molecular design

Introducing paper: GuacaMol: Benchmarking Models for De Novo Molecular Design