Related papers: Evolutionary Retrosynthetic Route Planning
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction…
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…
Context: Evolutionary algorithms typically require a large number of evaluations (of solutions) to converge - which can be very slow and expensive to evaluate.Objective: To solve search-based software engineering (SE) problems, using fewer…
Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only…
Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…
Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…
The cycle of scientific discovery is frequently bottlenecked by the slow, manual creation of software to support computational experiments\cite{hannay2009how}. To address this, we present Empirical Research Assistance (ERA), an AI system…
A new model for evolving Evolutionary Algorithms (EAs) is proposed in this paper. The model is based on the Multi Expression Programming (MEP) technique. Each MEP chromosome encodes an evolutionary pattern that is repeatedly used for…
Evolutionary algorithms (EA), a class of stochastic search methods based on the principles of natural evolution, have received widespread acclaim for their exceptional performance in various real-world optimization problems. While…
Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…
For many years, Evolutionary Algorithms (EAs) have been applied to improve Neural Networks (NNs) architectures. They have been used for solving different problems, such as training the networks (adjusting the weights), designing network…
Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…
Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods often suffer from exponential computational complexity. In…
Not all generate-and-test search algorithms are created equal. Bayesian Optimization (BO) invests a lot of computation time to generate the candidate solution that best balances the predicted value and the uncertainty given all previous…
The search ability of an Evolutionary Algorithm (EA) depends on the variation among the individuals in the population [3, 4, 8]. Maintaining an optimal level of diversity in the EA population is imperative to ensure that progress of the EA…
The performance of deep neural networks, such as Deep Belief Networks formed by Restricted Boltzmann Machines (RBMs), strongly depends on their training, which is the process of adjusting their parameters. This process can be posed as an…
Evolutionary algorithms are wildly used in unmanned aerial vehicle path planning for their flexibility and effectiveness. Nevertheless, they are so sensitive to the change of environment that can't adapt to all scenarios. Due to this…
Many evolutionary algorithms (EAs) take advantage of parallel evaluation of candidates. However, if evaluation times vary significantly, many worker nodes (i.e.,\ compute clients) are idle much of the time, waiting for the next generation…
Nonlinear equations systems (NESs) are widely used in real-world problems while they are also difficult to solve due to their characteristics of nonlinearity and multiple roots. Evolutionary algorithm (EA) is one of the methods for solving…
Adaptive sampling and planning in robotic environmental monitoring are challenging when the target environmental process varies over space and time. The underlying environmental dynamics require the planning module to integrate future…