Towards accelerating small molecule drug discovery with pre-trained, late fusion multi-view modelsJoseph MorroneDiwakar Mahajanet al.2024ACS Fall 2024
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion ArchitecturesPartha SuryanarayananShreyans Sethiet al.2024ACS Fall 2024
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug DiscoveryBc KwonSimona Rabinovici-Cohenet al.2024IJCAI 2024
Optimizing CAR T cell design using quantum convolutional neural networksSara CapponiKahn Rhrissorrakraiet al.2024ISMB 2024
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicityJeffrey K WeberJoseph A Morroneet al.2024Briefings in Bioinformatics
Topology-driven pre-training for robust molecular property prediction modelsAldo Guzmán-SáenzSanjoy Deyet al.2023ACS Fall 2023
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding CompatibilitySeung Gu KangJeff Weberet al.2023ACS Fall 2023
Molecular dynamics as a data source: scaling simulation for building AI modelsJoseph MorroneJeff Weberet al.2023ACS Fall 2023
Roughness of Molecular Property Landscapes and Its Impact on ModellabilityMatteo AldeghiDavid E. Graffet al.2022J. Chem. Inf. Model.