7 papers · 1 filter
AssayBench: An Assay-Level Virtual Cell Benchmark for LLMs and Agents
Edward De Brouwer, Carl Edwards, Alexander Wu +9
Recent advances in machine learning and large-scale biological data collections have revived the prospect of building a virtual cell, a computational model of cellular behavior tha…
Iterative Distillation for Reward-Guided Fine-Tuning of Diffusion Models in Biomolecular Design
Xingyu Su, Xiner Li, Masatoshi Uehara +7
We address the problem of fine-tuning diffusion models for reward-guided generation in biomolecular design. While diffusion models have proven highly effective in modeling complex,…
RAG-Enhanced Collaborative LLM Agents for Drug Discovery
Namkyeong Lee, Edward De Brouwer, Ehsan Hajiramezanali +3
Recent advances in large language models (LLMs) have shown great potential to accelerate drug discovery. However, the specialized nature of biochemical data often necessitates cost…
Adding Conditional Control to Diffusion Models with Reinforcement Learning
Yulai Zhao, Masatoshi Uehara, Gabriele Scalia +4
Diffusion models are powerful generative models that allow for precise control over the characteristics of the generated samples. While these diffusion models trained on large data…
Cell Morphology-Guided Small Molecule Generation with GFlowNets
Stephen Zhewen Lu, Ziqing Lu, Ehsan Hajiramezanali +4
High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prio…
Feedback Efficient Online Fine-Tuning of Diffusion Models
Masatoshi Uehara, Yulai Zhao, Kevin Black +6
Diffusion models excel at modeling complex data distributions, including those of images, proteins, and small molecules. However, in many cases, our goal is to model parts of the d…