Nofit Segal

I am a PhD student in the joint program in the Department of Materials Science and Engineering (DMSE) and the Center for Computational Science and Engineering (CSE) at MIT advised by Prof. Rafael Gomez-Bombarelli.

I am passionate about developing practical machine-learning tools for materials inverse design, spanning both predictive and generative approaches.

My current research focuses on predicting crystal structures from spectroscopic data and designing representation-learning models whose algorithmic structure supports stronger out-of-distribution generalization for materials.

I received my B.Sc. in Materials Science and Engineering from the Technion, supported by the Technion Rothschild Excellence Fellowship.

News

[Oct 2025] Our work on probing crystal structure–diffraction mapping through a gradient-descent lens was accepted as an Oral Presentation to AI4Mat at Neurips.
[Oct 2025] Our work on using reinforcement learning with energy-based rewards for stable materials generation was accepted to AI4Science at Neurips.
[Sep 2025] Our work on OOD Generalization for Materials and Molecules was accepted to NPJ Computational Materials.