Generative discovery of de novo chemical designs using diffusion modeling and transformer deep neural networks with application to deep eutectic solvents

Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an Attention-Diffusion model

(2023) Andrew J. Lew et al.   Materials Today

Everything You Wanted to Know about Deep Eutectic Solvents but Were Afraid to Be Told

(2023) Dinis O. Abranches et al.   Annual Review of Chemical and Biomolecular Engineering

Generative design of de novo proteins based on secondary-structure constraints using an attention-based diffusion model

(2023) Bo Ni et al.   Chem

End-to-End Deep Learning Model to Predict and Design Secondary Structure Content of Structural Proteins

(2022) Chi-Hua Yu et al.   ACS Biomaterials-Science & Engineering

Estimating the density of deep eutectic solvents applying supervised machine learning techniques

(2022) Mohammadjavad Abdollahzadeh et al.   Scientific Reports

Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input

(2022) Yu-Chuan Hsu et al.   APL Materials

FieldPerceiver: Domain agnostic transformer model to predict multiscale physical fields and nonlinear material properties through neural ologs

(2022) Markus J. Buehler   Materials Today

Transition State Theory-Inspired Neural Network for Estimating the Viscosity of Deep Eutectic Solvents

(2022) Liu-Ying Yu et al.   ACS Central Science

A comprehensive experimental and modeling study on CO2 solubilities in the deep eutectic solvent based on choline chloride and butane-1,2-diol

(2022) Reza Haghbakhsh et al.   FLUID PHASE EQUILIBRIA

Multiscale Modeling at the Interface of Molecular Mechanics and Natural Language through Attention Neural Networks

(2022) Markus J. Buehler   Accounts of Chemical Research

End-to-End Protein Normal Mode Frequency Predictions Using Language and Graph Models and Application to Sonification

(2022) Yiwen Hu et al.   ACS Nano

Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

(2021) Parisa Jahanbakhsh Bonab et al.   Scientific Reports

Deep learning techniques have significantly impacted protein structure prediction and protein design

(2021) Robin Pearce et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field

(2021) Kyeong-jun Jeong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvatochromic Parameters of Deep Eutectic Solvents: Effect of Different Carboxylic Acids as Hydrogen Bond Donor

(2020) Amos K. Dwamena et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Modeling the Physicochemical Properties of Natural Deep Eutectic Solvents ‐ A Review

(2020) Attila Kovacs et al.   ChemSusChem

Deep Eutectic Solvents: A Review of Fundamentals and Applications

(2020) Benworth B. Hansen et al.   CHEMICAL REVIEWS

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

Computational Protein Design with Deep Learning Neural Networks

(2018) Jingxue Wang et al.   Scientific Reports

Insights into the Nature of Eutectic and Deep Eutectic Mixtures

(2018) Mónia A. R. Martins et al.   JOURNAL OF SOLUTION CHEMISTRY

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Deep Eutectic Solvents: Sustainable Media for Nanoscale and Functional Materials

(2014) Durgesh V. Wagle et al.   ACCOUNTS OF CHEMICAL RESEARCH

Deep Eutectic Solvents (DESs) and Their Applications

(2014) Emma L. Smith et al.   CHEMICAL REVIEWS

Natural Deep Eutectic Solvents – Solvents for the 21st Century

(2014) Alexandre Paiva et al.   ACS Sustainable Chemistry & Engineering

Formation of Deep Eutectic Solvents by Phenols and Choline Chloride and Their Physical Properties

(2013) Wujie Guo et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Deep eutectic solvents: syntheses, properties and applications

(2012) Qinghua Zhang et al.   CHEMICAL SOCIETY REVIEWS

Prediction of the surface tension of deep eutectic solvents

(2012) K. Shahbaz et al.   FLUID PHASE EQUILIBRIA