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CoPriNet can predict compound prices after being trained on 6M pairs of compounds and prices collected from the Mcule catalogue.

Abstract: Organic synthesis remains a major challenge in drug discovery. Although a plethora of machine learning models have been proposed as solutions in the literature, they suffer from being opaque black-boxes. It is neither...

article /639/638/549/973 /639/638/630 /639/638/563/606 /639/705/1042 article

Variational inference is an optimization-based method for approximating the posterior distribution of the parameters in Bayesian probabilistic models. A key challenge of variational inference is to approximate the posterior with...

Bayesian inference contextual bandits deep neural networks variational inference

Organic synthesis remains a major challenge in drug discovery. Although a plethora of machine learning models have been proposed as solutions in the literature, they suffer from being opaque black-boxes. It is neither clear if...

ICA aging functional connectivity language comprehension syntax task demands Adult Aged Aged 80 and over aging Comprehension Connectome Female Frontal Lobe Humans language Male Middle Aged Speech Perception Temporal Lobe

7 Affordable and Clean Energy

Breast cancer is the most commonly occurring cancer in women and the second most common cancer overall. By the age of 80, the estimated risk for breast cancer for women with germline BRCA1 or BRCA2 mutations is around 80%....

BRCA1 Breast Cancer cancer cell line genetically engineered mouse model Animals BRCA1 Protein Cell Line Tumor Cell Proliferation Female Gene Deletion Genomic Instability Mammary Neoplasms Animal Mice Triple Negative Breast Neoplasms Tumor Suppressor Protein p53

The SARS-CoV-2 pandemic is not only a threat to physical health but is also having severe impacts on mental health. Although increases in stress-related symptomatology and other adverse psycho-social outcomes, as well as their...

Adult covid-19 Cross-Sectional Studies Disease Transmission Infectious Europe Female Humans Male Mental Health Middle Aged Multivariate Analysis Protective factors Regression Analysis resilience Psychological Social Factors social support Stress Psychological Young Adult

article /631/477/2811 /692/53/2421 article