Crystal Structure
topic on 1 show · 4 statements across 1 episodes
4 statements about Crystal Structure, every show
Edunov: Predicting ADMET properties is as critical as protein structure prediction
“Predicting all of those properties is also just as important as, or maybe even more important than predicting the crystal structure itself.”
Edunov: Physics-guided inference-time scaling significantly boosts molecular model performance
“We are doing very similar thing with our models where a model is forced to think, except it's not thinking in language tokens. It's thinking in terms of crystal structures, not fully materialized crystal structures, but some sort of a crystal structure represe…”
Edunov: The Protein Data Bank contains around 200,000 crystal structures
“So a lot of training data that people are used is so-called PDB which is a public database of like all of the historical Crystal structures, and it's not that big. It's like 200,000 crystal structures, and it's very hard to expand.”
Feinberg: Solving experimental 3D protein structures takes months and tens of thousands
“Like you might as well solve the three D crystal structure or cryo-EM structure is what you're saying, which can cost tens of thousands of dollars. It can be months or years. Right. Entire PhD theses, postdocs can sometimes work literally 24 seven trying to so…”