Boundary Exploration for Bayesian Optimization With Unknown Physical Constraints
- Yunsheng Tian
- Ane Zuniga
- et al.
- 2024
- ICML 2024
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74 results for Payel Das
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units
- Hatem Helal
- Jesun Firoz
- et al.
- 2024
- J. Chem. Inf. Model.
Anniversary AI reflections
- Noelia Ferruz
- Marinka Zitnik
- et al.
- 2024
- Nature Machine Intelligence
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
- Minghao Guo
- Veronika Thost
- et al.
- 2023
- ICML 2023
Reprogramming Pretrained Language Models for Antibody Sequence Infilling
- Igor Melnyk
- Vijil Chenthamarakshan
- et al.
- 2023
- ICML 2023
An end-to-end deep learning framework for translating mass spectra to de-novo molecules
- Eleni E. Litsa
- Vijil Chenthamarakshan
- et al.
- 2023
- Communications Chemistry
Direction Aware Positional and Structural Encoding for Directed Graph Neural Networks
- Yonas Sium
- Georgios Kollias
- et al.
- 2023
- ICASSP 2023
Accelerating drug target inhibitor discovery with a deep generative foundation model
- Vijil Chenthamarakshan
- Samuel C. Hoffman
- et al.
- 2023
- Science Advances
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening
- Jack Scantlebury
- Lucy Vost
- et al.
- 2023
- J. Chem. Inf. Model.
Accelerating material design with the generative toolkit for scientific discovery
- Matteo Manica
- Jannis Born
- et al.
- 2023
- npj Computational Materials