Academic Articles & Research Papers

Downscaling atmospheric chemistry simulations with physically consistent deep learning

Recent advances in deep convolutional neural network (CNN)-based super resolution can be used to downscale atmospheric chemistry simulations with substantially higher accuracy than conventional downscaling methods. This work both demonstrat...

Indirect Readout Drives Cre-loxP Recognition Thermodynamics.

Deep learning for computational chemistry

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,...

Deep Learning in Chemistry

Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns repres...

Cyclic multiplex fluorescent immunohistochemistry and machine learning reveal distinct states of astrocytes and microglia in normal aging and Alzheimer’s disease

Abstract Background Astrocytes and microglia react to Aβ plaques, neurofibrillary tangles, and neurodegeneration in the Alzheimer’s disease (AD) brain. Single-nuclei and single-cell RNA-seq have revealed multiple states or subpopulations of...

Machine learning for renewable energy materials

Achieving the 2016 Paris agreement goal of limiting global warming below 2 °C and securing a sustainable energy future require materials innovations in renewable energy technologies. Machine learning has demonstrated many successes to accel...

Polysaccharide-based conjugate systems for probiotic encapsulation and colon - targeted release: A review.

Unraveling the relationship between key aroma components and sensory properties of fragrant peanut oils based on flavoromics and machine learning

Key aroma components of 33 fragrant peanut oils with different aroma types were screened by combined using flavoromics and machine learning. A total of 108 volatile compounds were identified and 100 kinds of them were accurately quantified,...

Machine Learning for Electronically Excited States of Molecules

Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical calculati...

Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery

Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels, reducing the impact of global warming, and providing solutions to environmental pollution. Improved processes for catalyst design and a better unde...

Polyaniline-gold nanoparticle-based biosensor targeting miR-21-5p for early diagnosis of leptospirosis.

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Abstract Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data...

Machine Learning in Virtual Screening

In this review, we highlight recent applications of machine learning to virtual screening, focusing on the use of supervised techniques to train statistical learning algorithms to prioritize databases of molecules as active against a partic...

Knowledge-transfer learning for prediction of matrix metalloprotease substrate-cleavage sites

Abstract Matrix Metalloproteases (MMPs) are an important family of proteases that play crucial roles in key cellular and disease processes. Therefore, MMPs constitute important targets for drug design, development and delivery. Advanced pro...

Quantum Chemistry in the Age of Machine Learning

As the quantum chemistry (QC) community embraces machine learning (ML), the number of new methods and applications based on the combination of QC and ML is surging. In this Perspective, a view of the current state of affairs in this new and...

MATCHA, a novel regional hydroclimate-chemical reanalysis: System description and evaluation

We present MATCHA (Model for Atmospheric Transport and Chemistry in Asia), a 17-year (2003–2019) regional hydroclimate-chemical reanalysis for Asia (58–140° E, 4– 40° N) at 12 km resolution. MATCHA couples the Weather Research and Forecasti...

Ultrasonic assisted deep eutectic solvents extraction of flavonoids from arils of Torreya grandis: RSM-ANN-GA optimization, extraction mechanism and bioactivities.

Synergistic ultrasound- and vortex-assisted extraction of lobetyolin from Codonopsis tangshen using a supramolecular ternary deep eutectic solvent: yield optimization and antioxidant activity evaluation.

Machine Learning in Materials Science

This chapter addresses the role that data-driven approaches, especially machine learning methods, are expected to play in materials research in the immediate future. Machine learning, an important part of artificial intelligence, has made m...

Directed Evolution of Near-Infrared Serotonin Nanosensors with Machine Learning-Based Screening

In this study, we employed a novel approach to improve the serotonin-responsive ssDNA-wrapped single-walled carbon nanotube (ssDNA-SWCNT) nanosensors, combining directed evolution and machine learning-based prediction. Our iterative optimiz...