484 citations · 1.3k across the 19 of their papers we have counts for
19 papers
MAMMAL -- Molecular Aligned Multi-Modal Architecture and Language
Yoel Shoshan, Moshiko Raboh, Michal Ozery-Flato +18
Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, curre…
Multi-view biomedical foundation models for molecule-target and property prediction
Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi +15
Quality molecular representations are key to foundation model development in bio-medical research. Previous efforts have typically focused on a single representation or molecular v…
Towards quantum-enabled cell-centric therapeutics
Saugata Basu, Jannis Born, Aritra Bose +30
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future qua…
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
Self-focusing virtual screening with active design space pruning
David E. Graff, Matteo Aldeghi, Joseph A. Morrone +3
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost…
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone +3
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-…