26250 Machine learning-driven molecular science

2026/2027

Nyt kursus E26
Kursusinformation
Machine learning-driven molecular science
Engelsk
5
Kandidat
E5A (ons 8-12)
Campus Lyngby
Lectures, problem sets, in class problem solving, final project.
13-uger
E5A, F5A
Mundtlig eksamen og bedømmelse af opgave(r)
7-trins skala , intern bedømmelse
Some knowledge of Machine Learning is advantageous
Klaus Braagaard Møller , Lyngby Campus, Bygning 206 , kbmo@kemi.dtu.dk
Eli Nathan Weinstein (Primær kontaktperson) , enawe@kemi.dtu.dk
26 Institut for Kemi
I studieplanlæggeren
Overordnede kursusmål
See English version
Læringsmål
En studerende, der fuldt ud har opfyldt kursets mål, vil kunne:
  • Build adaptive lab-in-the-loop machine learning systems.
  • Explain common methods of extracting features from molecules, including those based on structural similarity and neural networks.
  • Explain common featurization methods for molecules, including those based on structural similarity and neural embeddings.
  • Account for different types of experimental noise and uncertainty, managing assays that involve sparse count data or skewed error distributions.
  • Derive decision rules for selecting candidates, and explain mathematically the tradeoffs between exploration and exploitation.
  • Write probabilistic programs to fit models to data.
  • Design experiments based on learned models.
  • Test and evaluate lab-in-the-loop machine learning systems with stochastic simulations.
Kursusindhold
See the English version
Bemærkninger
For questions regarding the course content and prerequisites, please contact the teacher Eli Weinstein.
Sidst opdateret
07. september, 2026