Tag: Computational chemistry

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Recent Related Articles to Computational chemistry

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

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

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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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DTIP-WINDGRU a novel drug-target interaction prediction with wind-enhanced gated recurrent unit

Added to Collection on: 2025-07-20 18:46:35

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Drug discovery
Medicinal chemistry
Computational chemistry
Cybernetics
Bioinformatics
Quantitative structure?activity relationship
Docking
Deep learning
Machine learning
Neural network
Artificial intelligence
Drug design

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Machine learning orbital-free density functional theory resolves shell effects in deformed nuclei

Added to Collection on: 2025-08-01 18:06:34

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Density functional theory
Computational chemistry
Quantum chemistry
Theoretical chemistry
Orbital-free density functional theory
Orbit
Kinetic energy
Kohn–Sham equations
Harris functional

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Building To The Boundary: How Constraints Drive Innovation - Forbes

Added to Collection on: 2025-08-06 19:30:13

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Constraint programming
Computational chemistry
Constraint
Constraint logic programming
Theory of constraints
Nvidia
China

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AI Reveals Secrets of Nature's Tough Protein Bonds - Mirage News

Added to Collection on: 2025-09-11 20:51:24

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Bioinformatics
Molecular biology
Computational chemistry
Chemical bonding
Biotechnology
Biomaterial
Biophysics
Synthetic biology
Hydrogen bond
Molecular dynamics
Protein
Mechanobiology
Rafael Bernardi

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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

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

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From Classical Regression to AI and Beyond: The Chronicles of Calibration in Spectroscopy: Part II

Added to Collection on: 2025-09-22 17:49:27

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Cheminformatics
Computational chemistry
Cybernetics
Computational neuroscience
Chemometrics
Metrics
Partial least squares regression
Machine learning
Deep learning
Explainable Artificial Intelligence
Neural network
Artificial intelligence

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AI tensor network-based computational framework cracks a 100-year-old physics challenge

Added to Collection on: 2025-09-30 01:26:48

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Statistical mechanics
Computational chemistry
Computational physics
Condensed matter physics
Thermodynamics
Molecular dynamics
Monte Carlo method
Materials science
Los Alamos National Laboratory

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IonQ Stock Moves Higher on Quantum Chemistry Advancement - AskTraders.com

Added to Collection on: 2025-10-14 00:55:28

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Quantum computing
IonQ
New York Stock Exchange
Computational chemistry
QC
Quantum memory
Draft:Niccolo de Masi

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Ionq Quantum Computing Achieves Greater Accuracy Simulating Complex Chemical ...

Added to Collection on: 2025-10-13 13:29:22

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Quantum computing
Quantum chemistry
Computational physics
Theoretical chemistry
Computational complexity theory
Computational chemistry
Quantum Monte Carlo
Quantinuum
Car–Parrinello molecular dynamics
IonQ Inc.

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