2 papers
cs.IR2025
DiSE: A diffusion probabilistic model for automatic structure elucidation of organic compounds
Haochen Chen, Qi Huang, Anan Wu +6
Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback lo…
cs.NE2022
Multi-surrogate Assisted Efficient Global Optimization for Discrete Problems
Qi Huang, Roy de Winter, Bas van Stein +2
Decades of progress in simulation-based surrogate-assisted optimization and unprecedented growth in computational power have enabled researchers and practitioners to optimize previ…