Results 11 to 20 of about 30,351 (277)

A molecule perturbation software library and its application to study the effects of molecular design constraints

Journal of Cheminformatics, 2023
Computational molecular design can yield chemically unreasonable compounds when performed carelessly. A popular strategy to mitigate this risk is mimicking reference chemistry.
Alan Kerstjens, Hans De Winter
doaj   +3 more sources

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Journal of Cheminformatics, 2022
A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design.
Morgan Thomas, Noel M. O’Boyle, Andreas Bender, Chris de Graaf   +3 more
doaj   +4 more sources

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

, 2018
This work presents a proof-of-concept study in artificial-intelligence-assisted (AI-assisted) chemistry where a machine-learning-based molecule generator is coupled with density functional theory (DFT) calculations, synthesis, and measurement.
Xiufeng Yang (3971609), Masato Sumita (672347), Koji Tsuda (86274), Shinsuke Ishihara (1563535), Ryo Tamura (1957942)   +4 more
core   +5 more sources

Masked Graph Modeling for Molecule Generation [PDF]

Nature Communications, 2020
De novo, in-silico design of molecules is a challenging problem with applications in drug discovery and material design.Here, we introduce a masked graph model which learns a distribution over graphs by capturing all possible conditional distributions over unobserved nodes and edges given observed ones.We train our masked graph model on existing ...
Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho   +3 more
openaire   +4 more sources

Employment of electric torch discharge and a steam-gas generator in surface schooping of materials [PDF]

Радиофизика и электроника, 2020
Subject and Purpose. The present paper is concerned with the method of surface schooping of materials using high-frequency torch discharge (HFTD) and glycerol vapor as a base for dissolving activating additives to the working gas. To approach the problem,
A.O. Puzanov
doaj   +1 more source

Score-Based Generative Models for Molecule Generation

CoRR, 2022
Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to adversarial training and architectural constraints, respectively.
Dwaraknath Gnaneshwar, Bharath Ramsundar, Dhairya Gandhi, Rachel C. Kurchin, Venkatasubramanian Viswanathan   +4 more
openaire   +2 more sources

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning [PDF]

, 2021
Correlations between molecular properties and structures, such as those between the absorption wavelength and conjugate length, are beneficial for designing materials and controlling their properties.
Suzuki, Naoya, Chahal, Mandeep K., Sumita, Masato, Tamura, Ryo, Tsuda, Koji, Yoshizoe, Kazuki, Chahal, Mandeep Kaur, Terayama, Kei, Ishihara, Shinsuke, Payne, Daniel T.   +9 more
core   +2 more sources

Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines

Scientific Reports, 2023
The discovery of potential therapeutic agents for life-threatening diseases has become a significant problem. There is a requirement for fast and accurate methods to identify drug-like molecules that can be used as potential candidates for novel targets.
Karthik Viswanathan, Manan Goel, Siddhartha Laghuvarapu, Girish Varma, U. Deva Priyakumar   +4 more
doaj   +1 more source

Improving de novo Molecule Generation by Embedding LSTM and Attention Mechanism in CycleGAN

Frontiers in Genetics, 2021
The application of deep learning in the field of drug discovery brings the development and expansion of molecular generative models along with new challenges in this field.
Feng Wang, Feng Wang, Xiaochen Feng, Xiao Guo, Lei Xu, Liangxu Xie, Shan Chang   +6 more
doaj   +1 more source

Molecular generation by Fast Assembly of (Deep)SMILES fragments

Journal of Cheminformatics, 2021
Background In recent years, in silico molecular design is regaining interest. To generate on a computer molecules with optimized properties, scoring functions can be coupled with a molecular generator to design novel molecules with a desired property ...
Francois Berenger, Koji Tsuda
doaj   +1 more source