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Found 3 papers, 1 papers with code
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
Saturn outperforms 22 models on multi-parameter optimization tasks relevant to drug discovery and may possess sufficient sample efficiency to consider the prospect of directly optimizing high-fidelity oracles.
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation.
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design
Molecular generative models have shown remarkable sample efficiency when coupled with reinforcement learning, as demonstrated in the Practical Molecular Optimization (PMO) benchmark.
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