Research
The Loss Landscape of XRD-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal, Akshay Subramanian, Mingda Li, Benjamin Kurt Miller, Rafael Gomez-Bombarelli
AI for Accelerated Materials Design Workshop, NeurIPS 2025
Towards Generating Stable Materials via Large Language Models with Reinforcement Learning Finetuning
Zhang-Wei Hong*, Nofit Segal*, Raina Wu, Aviv Netanyahu, Hoje Chun, Rafael Gomez-Bombarelli, Pulkit Agrawal
The Reach and Limits of AI for Scientific Discovery, NeurIPS 2025
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Nofit Segal*, Aviv Netanyahu*, Kevin Greenman, Pulkit Agrawal, Rafael Gomez-Bombarelli
NPJ Computational Materials 2025
AI for Accelerated Materials Design Workshop, NeurIPS 2024 _Spotlight Talk_
Next-Generation AI-Catalyzed Scientific Workflow for Digital Materials Discovery Symposium, Materials Research Society (MRS), Fall 2024
Paper | Code
Lanthanoid coordination compounds as diverse self-templating agents towards hierarchically porous Fe–N–C electrocatalysts
Itamar Salton, Karina Ioffe, Tomer Y Burshtein, Eliyahu M Farber, Nicola M Seraphim, Nofit Segal, David Eisenberg
Materials Advances 2022
Paper
* Indicates equal contribution