Sesame introduces spatial density-map conditioning and a pairformer module in a diffusion framework to enable de novo and scaffold-conditioned molecular generation for drug design.
URL https://www.pnas.org/doi/abs/10.1073/ pnas.2415665122
3 Pith papers cite this work. Polarity classification is still indexing.
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My Chemical Harness performs evolutionary molecular design by searching over validated synthetic routes with LLMs restricted to high-level preferences, outperforming baselines on an sEH proxy task across multiple metrics.
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Sesame: Structure-Aware Molecular Generation via Spatial Density-Map Conditioning
Sesame introduces spatial density-map conditioning and a pairformer module in a diffusion framework to enable de novo and scaffold-conditioned molecular generation for drug design.
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My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents
My Chemical Harness performs evolutionary molecular design by searching over validated synthetic routes with LLMs restricted to high-level preferences, outperforming baselines on an sEH proxy task across multiple metrics.
- Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance