Advances in Molecular Representation Learning and Drug Design

The field of molecular representation learning and drug design is experiencing significant advancements, with a focus on developing innovative models and techniques to improve the accuracy and efficiency of molecular modeling. Researchers are exploring the use of hypergraphs, symmetry-aware representations, and multimodal learning to capture complex molecular interactions and relationships. Notably, the integration of geometric and topological features into molecular models is leading to more robust and physically meaningful representations. Additionally, the development of novel diffusion models and pharmacophore-conditioned generative models is showing promise for ligand-based de novo drug design. Overall, these advancements are expected to have a significant impact on the field of drug discovery and molecular design. Noteworthy papers include: EquiHGNN, which introduces a scalable rotationally equivariant hypergraph neural network framework for molecular modeling. Hypergraph Neural Sheaf Diffusion, which establishes a symmetric simplicial set framework for higher-order learning and introduces a principled extension of Neural Sheaf Diffusion to hypergraphs. Pharmacophore-Conditioned Diffusion Model, which presents a pharmacophore-conditioned diffusion model for 3D molecular generation that integrates an atom-based representation of the 3D pharmacophore into the generative process.

Sources

EquiHGNN: Scalable Rotationally Equivariant Hypergraph Neural Networks

Hypergraph Neural Sheaf Diffusion: A Symmetric Simplicial Set Framework for Higher-Order Learning

Multi-Modal Molecular Representation Learning via Structure Awareness

A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization

Multi-Objective-Guided Discrete Flow Matching for Controllable Biological Sequence Design

Quotient Complex Transformer (QCformer) for Perovskite Data Analysis

All You Need Is Synthetic Task Augmentation

Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design

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