3 papers
cs.LG2025
TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical Quality
Carlos Vonessen, Charles Harris, Miruna Cretu +1
State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing network…
cs.LG2025
Diffusion-Free Graph Generation with Next-Scale Prediction
Samuel Belkadi, Steve Hong, Marian Chen +3
Autoregressive models excel in efficiency and plug directly into the transformer ecosystem, delivering robust generalization, predictable scalability, and seamless workflows such a…
cs.LG2025
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
Miruna Cretu, Charles Harris, Ilia Igashov +6
Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically…