Tag: Molecular modelling

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Recent Related Articles to Molecular modelling

Artificial Intelligence Helps Explore Chemistry Frontiers - Los Alamos Daily Post

Added to Collection on: 2024-03-24 16:41:57

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Molecular modelling
Materials science
Intermolecular forces
Molecular physics
Computational physics
Interatomic potential
Force field
Molecular dynamics
Nanoreactor
Machine learning potential
Simulation
Los Alamos National Laboratory
Ani

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DP Technology Open-sources Uni-Mol Docking v2: Powerful Docking Engine Enabled by AI

Added to Collection on: 2024-05-22 20:27:25

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Molecular modelling
Computational chemistry
Drug discovery
Medicinal chemistry
Protein structure
Docking
Protein–ligand docking
AutoDock
Drug design
Molecular Operating Environment

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Exascale: Gordon Bell Prize Team Presents Record-Breaking Algorithm for Chemistry and Biology

Added to Collection on: 2024-11-22 20:50:19

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Computational chemistry
Molecular modelling
Theoretical chemistry
Computational physics
Supercomputing
Supercomputer
Molecular dynamics
Exascale computing
Ab initio quantum chemistry methods
Floating point operations per second
Force field
Draft:Michael E. Papka
Atlanta

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Quantistry, Airbus Update: Teams Lead Research in Joint Biocatalysis Project

Added to Collection on: 2025-02-20 22:04:47

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Computational chemistry
Computational physics
Molecular modelling
Molecular dynamics
Simulation
Quantum chemistry
Multiscale modeling
Chemistry
Physical organic chemistry
The Airbus

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Efficient equivariant model for machine learning interatomic potentials - Nature

Added to Collection on: 2025-02-26 21:48:59

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Molecular modelling
Simulation
Computational chemistry
Knowledge representation
Molecular dynamics
Resource Description Framework
Force field
Scientific modelling

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Computational approaches to drug design | Drug Discovery News

Added to Collection on: 2025-06-13 14:54:53

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Molecular modelling
Computational chemistry
Molecular dynamics
Simulation

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Gradient Optimisation Accelerates Machine Learning Interatomic Potential Training For ...

Added to Collection on: 2025-07-02 15:12:53

Tags for this article:

Materials science
Interatomic potential
Computational chemistry
Molecular modelling
Molecular dynamics
Neuroevolution
Density functional theory
International Framework for Nuclear Energy Cooperation
Yield
Machine learning

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Researchers Unlock Machine Learning Potential With 120 Million Atomic Configurations For ...

Added to Collection on: 2025-08-30 14:00:55

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Materials science
Machine learning
Molecular modelling
Interatomic potential
Machine-learned interatomic potential
Molecular dynamics
Density functional theory

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Researchers Achieve 17-fold Speed-up In Materials Science With Universal MLIPs And 6% Accuracy

Added to Collection on: 2025-09-01 20:37:46

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Materials science
Computational physics
Machine learning
Molecular modelling
Machine-learned interatomic potential
Interatomic potential
Density functional theory
Molecular dynamics
Neural network
Computational materials science
MLIP
Shyue Ping Ong

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Pushing charge equilibration-based machine learning potentials to their limits - Nature

Added to Collection on: 2025-09-16 20:01:57

Tags for this article:

Computational chemistry
Chemical properties
Chemical bonding
Electric charge
Partial charge
Molecular modelling
Electronegativity
Electron
Molecular dynamics

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