MOESM1 of Role of linkage structures in supply chain for managing greenhouse gas emissions

Additional file 1. Numerical examples with Leontief inverse and List of sector names

Experimental design for efficient identification of gene regulatory networks using sparse Bayesian models-0

<p><b>Copyright information:</b></p><p>Taken from "Experimental design for efficient identification of gene regulatory networks using sparse Bayesian models"</p><p>http://www.biomedcentral.com/1752-0509/1/51</p><p>BMC Systems Biology 2007;1():51-51.</p><p>Published online 16 Nov 2007</p><p>PMCID:PMC2233642.</p><p></p>non-zeros in , perturbation size 1%, SNR 100. Three initial random experiments, to reduce memory requirements in [3] method. : [3], experimental design. : [3], random experiments. : Our method, Laplace prior, experimental design. : Our method, Laplace prior, random experiments

Experimental design for efficient identification of gene regulatory networks using sparse Bayesian models-1

<p><b>Copyright information:</b></p><p>Taken from "Experimental design for efficient identification of gene regulatory networks using sparse Bayesian models"</p><p>http://www.biomedcentral.com/1752-0509/1/51</p><p>BMC Systems Biology 2007;1():51-51.</p><p>Published online 16 Nov 2007</p><p>PMCID:PMC2233642.</p><p></p>non-zeros in , perturbation size 1%, SNR 100. Three initial random experiments, to reduce memory requirements in [3] method. : [3], experimental design. : [3], random experiments. : Our method, Laplace prior, experimental design. : Our method, Laplace prior, random experiments

QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization

To obtain observable physical or molecular properties such as ionization potential and fluorescent wavelength with quantum chemical (QC) computation, multi-step computation manipulated by a human is required. Hence, automating the multi-step computational process and making it a black box that can be handled by anybody are important for effective database construction and fast realistic material design through the framework of black-box optimization where machine learning algorithms are introduced as a predictor. Here, we propose a Python library, QCforever, to automate the computation of some molecular properties and chemical phenomena induced by molecules. This tool just requires a molecule file for providing its observable properties, automating the computation process of molecular properties (for ionization potential, fluorescence, etc.) and output analysis for providing their multi-values for evaluating a molecule. Incorporating the tool in black-box optimization, we can explore molecules that have properties we desired within the limitation of QC computation

Dataset for Crystal Structure Prediction

This dataset has initial structures and results of local optimization steps for crystalline systems Si, NaCl, Y2Co17, Al2O3, and GaAs

Quantum Annealing Designs Nonhemolytic Antimicrobial Peptides in a Discrete Latent Space

Increasing the variety of antimicrobial peptides is crucial in meeting the global challenge of multi-drug-resistant bacterial pathogens. While several deep-learning-based peptide design pipelines are reported, they may not be optimal in data efficiency. High efficiency requires a well-compressed latent space, where optimization is likely to fail due to numerous local minima. We present a multi-objective peptide design pipeline based on a discrete latent space and D-Wave quantum annealer with the aim of solving the local minima problem. To achieve multi-objective optimization, multiple peptide properties are encoded into a score using non-dominated sorting. Our pipeline is applied to design therapeutic peptides that are antimicrobial and non-hemolytic at the same time. From 200 000 peptides designed by our pipeline, four peptides proceeded to wet-lab validation. Three of them showed high anti-microbial activity, and two are non-hemolytic. Our results demonstrate how quantum-based optimizers can be taken advantage of in real-world medical studies

MDTS: automatic complex materials design using Monte Carlo tree search

<p>Complex materials design is often represented as a black-box combinatorial optimization problem. In this paper, we present a novel python library called MDTS (Materials Design using Tree Search). Our algorithm employs a Monte Carlo tree search approach, which has shown exceptional performance in computer Go game. Unlike evolutionary algorithms that require user intervention to set parameters appropriately, MDTS has no tuning parameters and works autonomously in various problems. In comparison to a Bayesian optimization package, our algorithm showed competitive search efficiency and superior scalability. We succeeded in designing large Silicon-Germanium (Si-Ge) alloy structures that Bayesian optimization could not deal with due to excessive computational cost. MDTS is available at <a href="https://github.com/tsudalab/MDTS" target="_blank">https://github.com/tsudalab/MDTS</a>.</p

Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules

Density functional theory (DFT) is a significant computational tool that has substantially influenced chemistry, physics, and materials science. DFT necessitates parametrized approximation for determining an expected value. Hence, to predict the properties of a given molecule using DFT, appropriate parameters of the functional should be set for each molecule. Herein, we optimize the parameters of range-separated functionals (LC-BLYP and CAM-B3LYP) via Bayesian optimization (BO) to satisfy Koopmans’ theorem. Our results demonstrate the effectiveness of the BO in optimizing functional parameters. Particularly, Koopmans’ theorem-compliant LC-BLYP (KTLC-BLYP) shows results comparable to the experimental UV-absorption values. Furthermore, we prepared an optimized parameter dataset of KTLC-BLYP for over 3000 molecules through BO for satisfying Koopmans’ theorem. We have developed a machine learning model on this dataset to predict the parameters of the LC-BLYP functional for a given molecule. The prediction model automatically predicts the appropriate parameters for a given molecule and calculates the corresponding values. The approach in this paper would be useful to develop new functionals and to update the previously developed functionals

Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules

Density functional theory (DFT) is a significant computational tool that has substantially influenced chemistry, physics, and materials science. DFT necessitates parametrized approximation for determining an expected value. Hence, to predict the properties of a given molecule using DFT, appropriate parameters of the functional should be set for each molecule. Herein, we optimize the parameters of range-separated functionals (LC-BLYP and CAM-B3LYP) via Bayesian optimization (BO) to satisfy Koopmans’ theorem. Our results demonstrate the effectiveness of the BO in optimizing functional parameters. Particularly, Koopmans’ theorem-compliant LC-BLYP (KTLC-BLYP) shows results comparable to the experimental UV-absorption values. Furthermore, we prepared an optimized parameter dataset of KTLC-BLYP for over 3000 molecules through BO for satisfying Koopmans’ theorem. We have developed a machine learning model on this dataset to predict the parameters of the LC-BLYP functional for a given molecule. The prediction model automatically predicts the appropriate parameters for a given molecule and calculates the corresponding values. The approach in this paper would be useful to develop new functionals and to update the previously developed functionals