Researchers introduce MotifRole-Diff, a role-aware corruption process for masked molecular graph diffusion that allocates masking rates based on denoising difficulty and perturbation impact. Under mat…
Researchers introduced a topology-aligned inductive bias that aligns model architecture with molecular bond graphs, embodied in two architectures: the Iso-QGNN variational quantum circuit and the Iso-…
Researchers introduce KRONOS, a latent autoregressive diffusion framework that generates 3D molecules in the latent space of a pre-trained autoencoder, jointly modeling molecular graph topology and ge…
Researchers introduced a Tri-Branch Modular Fusion Neural Network that combines 3D geometry, SMILES embeddings, and physicochemical descriptors for molecular property prediction. The model achieved a …
Arcadia Science released SpectraLoRA, a method that post-trains the 22.5-million-parameter DetaNet equivariant graph neural network using SO(3)-equivariant LoRA to predict Hessians, vibrational freque…