289 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Flatiron Health (United States)US3 papers
- Flatiron Institute3 papers
- Columbia UniversityUS2 papers
- KU LeuvenBE2 papers
- Boreskov Institute of CatalysisRU1 paper
- Brookhaven CollegeUS1 paper
- California Institute of TechnologyUS1 paper
- Cancer Genomics CentreNL1 paper
- Chalmers University of TechnologySE1 paper
- Chinese Academy of SciencesCN1 paper
- Collaborative Innovation Center of Chemistry for Energy MaterialsCN1 paper
- ConvergenceUS1 paper
4 papers · 1 filter
Quantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement Learning
Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli +3
The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules…
Decoding the Competing Effects of Dynamic Solvation Structures on Nuclear Magnetic Resonance Chemical Shifts of Battery Electrolytes via Machine Learning
Qi You, Yan Sun, Feng Wang +2
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties suc…
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…
Integer linear programming for unsupervised training set selection in molecular machine learning
Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza +4
Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-i…