Multi-task bioassay pre-training for protein-ligand binding affinity prediction.

Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery. Recently, various deep learning-based models predict binding affinity by incorporating the three-dimensional (3D) structure of protein-ligand complexes as input and achieving astounding progress. However, due to the scarcity of high-quality training data, the generalization ability of current models is still limited.

Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm.

Unlabelled: Generating molecules with desired properties is an important task in chemistry and pharmacy. An efficient method may have a positive impact on finding drugs to treat diseases like COVID-19. Data mining and artificial intelligence may be good ways to find an efficient method.

Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers.

Despite the remarkable progress of machine learning (ML) techniques in chemistry, modeling the optoelectronic properties of long conjugated oligomers and polymers with ML remains challenging due to the difficulty in obtaining sufficient training data. Here, we use transfer learning to address the data scarcity issue by pre-training graph neural networks using data from short oligomers. With only a few hundred training data, we are able to achieve an average error of about 0.

A Graph-Based Author Name Disambiguation Method and Analysis via Information Theory.

Name ambiguity, due to the fact that many people share an identical name, often deteriorates the performance of information integration, document retrieval and web search. In academic data analysis, author name ambiguity usually decreases the analysis performance. To solve this problem, an author name disambiguation task is designed to divide documents related to an author name reference into several parts and each part is associated with a real-life person.

Investigations on acousto-optically Q-switched frequency-shifted feedback laser with Nd:YVO(4) crystal.

An acousto-optically Q-switched frequency-shifted feedback (FSF) diode-pumped laser with a Nd:YVO(4) crystal is demonstrated. The laser emits more than 1W average power with multi-ten ns duration at up to 50 kHz repetition rate, and peak power higher than 1 kW is achieved at frequency of 20 kHz. This kind of pulsed laser has special value for some applications with outstanding features of broadband continuous spectrum and chirping frequency in the oscillation spectrum.