His scholarship spans science to art, and he is also a composer of experimental, classical and electronic music, with an interest in sonification.

[11][6][12][13][14] Before joining MIT in 2005, he served as the Director of Multiscale Modeling and Software Integration at Caltech’s Materials and Process Simulation Center in the Division of Chemistry and Chemical Engineering.

He is best known for the use of simple computational models to explain complex materials phenomena in biology and engineering from a bottom-up perspective.

His work on 3D printing explores the integrated computational-experimental design of novel materials, including the use of AI and AR/VR, and immersive modeling.

Some of Buehler's current work[19] involves the use of ologs, a category-theoretic framework for knowledge representation, to encode the structure-function relationships inherent in hierarchical materials.

Buehler has published more than 450 articles, with more than 30,000 citations,[20] on theoretical and computational modeling of materials using various types of simulation methods, a monograph on atomistic modeling, a book on Biomateriomics, several book chapters, and has given hundreds of invited lectures, keynote talks and plenary speeches around the world.

His teaching at MIT focus on engineering mechanics and modeling and simulation, and on introducing undergraduate and graduate students to computational research.

He teaches professional educational courses in areas of materials design, machine learning, and additive manufacturing.

[22] He has been involved in teaching MIT subjects 3.021J Introduction to Modeling and Simulation, 1.978 From nano to macro: Introduction to atomistic modeling techniques, 1.545 Atomistic Modeling of Materials and Structures and 1.050 Engineering Mechanics I. Buehler collaborates with MIT's IS&T department within the scope of the initiative "Bringing Research Tools into the Classroom", where is developing tools to enable simple use of multiscale simulation tools in teaching and education of undergraduate and graduate students.

He is also actively participating in MIT's Undergraduate Research Opportunities Program (UROP), where he serves as a faculty mentor.