1 citations · 3 across the 4 of their papers we have counts for
4 papers · 1 filter
General Multimodal Protein Design Enables DNA-Encoding of Chemistry
Jarrid Rector-Brooks, Théophile Lambert, Marta Skreta +15
Evolution is an extraordinary engine for enzymatic diversity, yet the chemistry it has explored remains a narrow slice of what DNA can encode. Deep generative models can design new…
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
Emily Jin, Andrei Cristian Nica, Mikhail Galkin +8
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called cr…
Homomorphism Counts as Structural Encodings for Graph Learning
Linus Bao, Emily Jin, Michael Bronstein +2
Graph Transformers are popular neural networks that extend the well-known Transformer architecture to the graph domain. These architectures operate by applying self-attention on gr…
Homomorphism Counts for Graph Neural Networks: All About That Basis
Emily Jin, Michael Bronstein, İsmail İlkan Ceylan +1
A large body of work has investigated the properties of graph neural networks and identified several limitations, particularly pertaining to their expressive power. Their inability…