Papers Unconditional Crystal Generation
“Unconditional Crystal Generation” 태그가 달린 논문 4편 · 필터 해제
MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science
Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for …
Unconditional Crystal GenerationReinforcement LearningGraph Neural NetworkAll-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems - such as molecules and materials - the generative processes are usually highly spec…
AllUnconditional Crystal GenerationUnconditional Molecule GenerationFlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions
Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it…
Unconditional Crystal GenerationFlowMM: Generating Materials with Riemannian Flow Matching
Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice on…
Unconditional Crystal Generation