Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Quantum computers can perform computational tasks beyond the capability of classical computers, such as simulating quantum systems in materials science and chemistry. Quantum teleportation is the transfer of quantum information across distances, relying on entangled states generated by quantum computing. We sought to mitigate the error of quantum teleportation which was simulated on IBM cloud quantum computers.

In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.

The authors use the Lanczos algorithm to computationally solve the Schrodinger equation for 2D potentials with a Python program

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

Neural networks are used throughout modern society to solve many problems commonly thought of as impossible for computers. Fountain and Rasmus designed a convolutional neural network and ran it with varying levels of training to see if consistent, accurate, and precise changes or patterns could be observed. They found that training introduced and strengthened patterns in the weights and visualizations, the patterns observed may not be consistent between all neural networks.

Recurrent neural networks (RNNs) are useful for text generation since they can generate outputs in the context of previous ones. Baroque music and language are similar, as every word or note exists in context with others, and they both follow strict rules. The authors hypothesized that if we represent music in a text format, an RNN designed to generate language could train on it and create music structurally similar to Bach’s. They found that the music generated by our RNN shared a similar structure with Bach’s music in the input dataset, while Bachbot’s outputs are significantly different from this experiment’s outputs and thus are less similar to Bach’s repertoire compared to our algorithm.

Modern artificial neural networks have been remarkably successful in various applications, from speech recognition to computer vision. However, it remains less clear whether they can implement abstract concepts, which are essential to generalization and understanding. To address this problem, the authors investigated the above vs. below task, a simple concept-based task that honeybees can solve, using a conventional neural network. They found that networks achieved 100% test accuracy when a visual target was presented below a black bar, however only 50% test accuracy when a visual target was presented below a reference shape.

Plant diseases can cause up to 50% crop yield loss for the popular tomato plant. A mobile device-based method to identify diseases from photos of symptomatic leaves via computer vision can be more effective due to its convenience and accessibility. To enable a practical mobile solution, a “shallow” convolutional neural networks (CNNs) with few layers, and thus low computational requirement but with high accuracy similar to the deep CNNs is needed. In this work, we explored if such a model was possible.

A photovoltaic cell (PV cell), or solar cell, converts the energy of light into electricity and is the basis for solar power. In order to increase the efficiency of PV cells, the authors in this study used common household items as photon transmissions mediums and measured their effects on the temperature and voltage output of the PV cells.