Artificial intelligence in chemistry and drug design
- 2020
- J. Comput. Aided Mol. Des.
Publications
This is our catalog of recent publications authored by IBM researchers, in collaboration with the global research community. We’re currently adding our back catalog of more than 110,000 publications. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
- 2020
- Journal of Chemical Physics
Deep learning shows the capability of high-level computer-aided diagnosis in malignant lymphoma
- 2020
- Laboratory Investigation
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- 2020
- Journal of Chemical Physics
Special issue forward: the 2018 Mixed Integer Programming workshop
- 2020
- Mathematical Programming Computation
Mutual information based learning rate decay for stochastic gradient descent training of deep neural networks
- 2020
- Entropy
In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2's Main Protease
- 2020
- Journal of Physical Chemistry Letters
PaccMann: A web service for interpretable anticancer compound sensitivity prediction
- 2020
- Nucleic acids research
Efficient goal attainment and engagement in a care manager system using unstructured notes
- 2020
- JAMIA Open
Cohort-Derived Machine Learning Models for Individual Prediction of Chronic Kidney Disease in People Living with Human Immunodeficiency Virus: A Prospective Multicenter Cohort Study
- 2020
- Journal of Infectious Diseases