相关论文: The octet rule in chemical space: Generating virtu…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii)…

We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended…

Structures of chemical compounds can be synthesized and categorized through mathematical means. Organic compounds are suitable targets because of their simple valences. Acyclic organic compounds made of hydrogen and second-row elements C,…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular…

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…

Generating molecules with desired chemical properties is important for drug discovery. The use of generative neural networks is promising for this task. However, from visual inspection, it often appears that generated samples lack…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Computational Grids are emerging as a popular paradigm for solving large-scale compute and data intensive problems in science, engineering, and commerce. However, application composition, resource management and scheduling in these…

Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…

Deep learning-based molecular generation models have shown great potential in efficiently exploring vast chemical spaces by generating potential drug candidates with desired properties. However, these models often produce chemically invalid…

We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials…