|
Affinity Event
|
|
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
Hyeonah Kim · Minsu Kim · Sanghyeok Choi · Jinkyoo Park
|
|
|
Poster
|
Wed 16:30
|
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
Hyeonah Kim · Minsu Kim · Sanghyeok Choi · Jinkyoo Park
|
|
|
Workshop
|
|
Imporving Molecular Graph Generation with Flow Matching and Optimal Transport
Xiaoyang Hou · Tian Zhu · Milong Ren · Dongbo Bu · Xin Gao · Chunming Zhang · Shiwei Sun
|
|
|
Workshop
|
|
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
Jeff Guo · Philippe Schwaller
|
|
|
Workshop
|
|
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
Jeff Guo · Philippe Schwaller
|
|
|
Workshop
|
|
Deterministic global optimization for sample-efficient molecular design with generative machine learning
Jan Rittig · Malte Franke · Alexander Mitsos
|
|
|
Workshop
|
|
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
Akshay Subramanian · James Damewood · Juno Nam · Kevin P. Greenman · Avni Singhal · Rafael Gomez-Bombarelli
|
|
|
Workshop
|
|
Best Practices for Multi-Fidelity Bayesian Optimization in Materials and Molecular Research
Victor Sabanza Gil · Riccardo Barbano · Daniel Gutiérrez · Jeremy Luterbacher · José Miguel Hernández-Lobato · Philippe Schwaller · Loïc Roch
|
|
|
Poster
|
Wed 16:30
|
Neural Network Reparametrization for Accelerated Optimization in Molecular Simulations
Nima Dehmamy · Csaba Both · Jeet Mohapatra · Subhro Das · Tommi Jaakkola
|
|
|
Workshop
|
|
Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations
Edmund Judge · Mohammed Azzouzi · Austin Mroz · Antonio del Rio Chanona · Kim Jelfs
|
|
|
Workshop
|
|
SMORE-DRL: Scalable Multi-Objective Robust and Efficient Deep Reinforcement Learning for Molecular Optimization
Aws Al Jumaily · Nicholas Aksamit · Yage Zhang · Sajjad Ghaemi · Jinqiang Hou · Hsu Kiang Ooi · Yifeng Li
|
|
