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Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

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Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

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Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Balancing computational chemistry's potential with its environmental impact

Spatial Modeling for Building Design Evaluation: from Visual Landscape Quality Assessment to Devaluation Risk Estimation

Predicting protein interactions using geometric deep learning on protein surfaces

Computational drug development for membrane protein targets

The rise of transient robotics

A diversity-driven discovery of potential nanoporous materials for energy-related applications

The Electronic-Structure Genome of Inorganic Crystals

The Strong Integral Input-to-State Stability Property in Dynamical Flow Networks

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Exciton migration in two-dimensional materials

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

2023 Roadmap on molecular modelling of electrochemical energy materials

Discovery of macrocyclic inhibitors of challenging protein-protein interactions

Landscapes of DNA Mechanics and Genomes

A structured prediction approach for robot imitation learning

Machine learning-aided generative molecular design

Efficient and insightful descriptors for representing molecular and material space

Systems and methods for de novo design of protein interactions with learned surface fingerprints