All-atom Diffusion Transformers: Unified generative modelling of molecules and materials

Benchmark Model Rank Results
unconditional-crystal-generation-on-mp20ADiT#1DFT Stable, Unique, Novel Rate: 6.0Validity: 91.92
unconditional-molecule-generation-on-geomADiT#2PoseBusters Validity: 85.3Validity: 95.3
unconditional-molecule-generation-on-qm9ADiT#1Validity: 94.45PoseBusters Internal Energy: 95.86