drug design

2 items

RESEARCHarXiv CS.LG·22d ago

Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design

This research introduces Transcriptome-based Drug Design (TBDD) as a generative inverse problem to design drug molecules conditioned on desired transcriptomic state transitions. It proposes "ACURE" (A Cellular Response Engine), a multi-resolution transcriptome-guided diffusion framework, to address the challenges of this complex task.

AI in medicine genetics machine learning drug design

RESEARCHarXiv CS.AI·17d ago

SMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?

The paper introduces SMDD-Bench, a new challenging multi-turn benchmark with 502 guaranteed-solvable tasks to evaluate LLM agents' performance in real-world small molecule drug design. It aims to standardize evaluation across diverse chemistries and targets, requiring strong chemical, biological, and 3D intuition.

LLMs Scientific Discovery Benchmarks drug design