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cs.LG2025
Materium: An Autoregressive Approach for Material Generation
Niklas Dobberstein, Jan Hamaekers
We present Materium: an autoregressive transformer for generating crystal structures that converts 3D material representations into token sequences. These sequences include element…
cs.LG2023
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design
Niklas Dobberstein, Astrid Maass, Jan Hamaekers
Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transf…