Structure Elucidation of Unknown Molecules With Physics-Constrained Neural Simulators of Electron Ionization Mass Spectrometry
Magdalena Lederbauer, Swiss Federal Institute of Technology Zurich (ETH Zurich)
Mapping Chemical Space With Unsupervised Learning to Enhance Virtual Screening in Drug Discovery
Lucas Franco, Federal University of Rio de Janeiro, Brazil
Decoding Molecular Interactions in Nanomedicine With Molecular Dynamics and Neural Networks
Giulia Frigerio, University of Milano-Bicocca, Italy
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning
Junren Li, Peking University, China
Accelerated Discovery of Energy Transfer Catalyzed Dearomative Cycloadditions Through a Data-Driven Three-Layer Screening Strategy
Carla Hümpel, University of Münster, Germany
Harnessing the “Frustration” of Lewis Pairs for CO2 “Sequestration”: A Machine Learning Expedition for Developing Frustrated Materials
Mohmmad Faizan, National Institute of Technology Warangal (NITW), India
Machine Learning-Driven Electrochemical Sensors for Antibiotics Detection in Water
Wenchao Duan, Commonwealth Scientific and Industrial Research Organisation (CSIRO), Australia
Alpha-BET: Functional Labeling of Envelope Glycoproteins With Single Domain Antibodies for in-Virus Single Molecule Imaging
Cecilia Zaza, University College London, United Kingdom
Accelerating Ab Initio Reaction Pathway Prediction with Surrogate Methods
Simon Nirenberg, Brown University, United States of America
Moderator: Pernilla Wittung-Stafshede
Chalmers University of Technology, Sweden