CMOMO is an evolutionary framework that balances multi-property optimization with constraint satisfaction in latent molecular space and outperforms five baselines on four tasks.
Beyond genera- tive models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES
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Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
CMOMO is an evolutionary framework that balances multi-property optimization with constraint satisfaction in latent molecular space and outperforms five baselines on four tasks.