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Lennard-Jones Centre
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The University of Cambridge Centre for the Development of Computational Methods for Materials Modelling closely associated with the EPSRC Centre for Doctoral Training. If you have a question about this list, please contact: Prof. Gabor Csanyi; Dr Christoph Schran; Chuck Witt; Dr Stephen Cox; Dr M. Simoncelli; Jerelle Joseph; Venkat Kapil. If you have a question about a specific talk, click on that talk to find its organiser. 0 upcoming talks and 75 talks in the archive. Machine-Learning a Transferable Coarse-grained Protein Force FieldVenue to be confirmed
Pre-training Molecular Graph Representation with 3D Geometry
Simulating Thousands of Atoms using Linear Scaling BigDFT
A touch of non-linearity: mesoscale swimmers and active matter in fluids
Rules of Formation of H-C-N-O Compounds at High Pressure, the Fates of Planetary Ices
Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions
Enhancing local fluctuations to study rare event transitionsVenue to be confirmed
Programming phase behavior in multicomponent biopolymer solutions
Identifying degradation patterns of lithium ion batteries from impedance spectroscopy using machine learning
Equivariant N-centered representations for atomistic machine learning
Differentiable molecular simulation to improve protein force fields
Non-Abelian braiding of phonons from first principles
Solving quantum chemistry problems on first generation digital quantum computershttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Polyphasic linkage and the impact of ligand binding on the regulation of biomolecular condensates.https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Ground-state properties of metals from wavefunction quantum chemistryhttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Water transport in boron nitride nanotube membranes
Multiscale modelling of materials: Computing, data science and uncertainty quantificationThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Atomic Cluster Expansion: A framework for fast and accurate ML force fieldsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
How Machine Learning can assist Medicinal Chemistry in Drug Discovery
Thermodynamic properties by on-the-fly machine-learned potentials within and beyond DFT
Electrostatic effects in nanoscale ferroelectrics
Computational discovery of porous molecular materials
Improving Data Sub-selection for Supervised Tasks with Principal Covariates Regression
Automated Identification of Collective Variables for Polymeric systems from Molecular Dynamics Data
Overcoming obstacles: a collective microbial solution to a shared problem
Machine Learning Force Field for Organic Liquids: EC/EMC Binary Solvent
Near-atomistic Modeling of Chromatin – Leveraging Computational Advances to Uncover Mechanistic Insights
Extended Tight-Binding Methods – Development, Application, and Future Directions
Active matter under control: insights from response theoryZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Validation of Prediction Uncertainty in Computational ChemistryZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Understanding the electric double-layer from molecular dynamicsZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Four Generations of Neural Network PotentialsZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Optimizing sampling and free energy estimation with normalizing flows
Dynamics of active fluids : glassy behaviour and collective fluctuations
Modeling van der Waals interactions in molecules and materialsZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Machine learning potentials always extrapolate, it does not matterZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Long-range screening and interatomic forces: from 3D to 2DZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Effects of exogeneous perturbations on protein systems: Eliciting mechanisms with molecular simulationsZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Interactions between moderate-to-large molecules with reference quantum mechanical methodsZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Fractional noise in nanoporesZoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Non-equilibrium phase separation with reactionsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Neural networks and interfaces: theoretical considerations and practical solutionsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Balancing accuracy and efficiency of electronic structure simulations: Academic developments vs. industrial applications
Bridging Length Scales in Electrolyte Transport Theory via the Onsager Framework
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representation
How to best use TDDFT in Ehrenfest dynamics
Language based Pre-training for Drug Discovery
Machine Learning in Chemical Reaction Space
From non-living to living with beads and springsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Novel Phases of Elemental Sulfur under Extreme CompressionThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Thermal transport beyond the Ioffe-Regel limit, and resonances in heat hydrodynamicsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Optimizing Quantum Hardware Resources with Classical Stochastic MethodsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Ab Initio Theory of Exciton Transport from the Ballistic to Diffusive Regimes
Excited-state learning for longer time scales and the simulation of excited tyrosine
Modelling of Complex Energy Materials with Machine Learning
Long Range Interactions and Aqueous Assembly
A coarse-grained perspective on water's dielectric response at interfaces
Quantum Machine Learning
Unveiling novel phase and properties of water through confinementThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Microscopic origin of excess wings in the relaxation spectra of deeply supercooled liquidsThis talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Recent approaches to the fitting or learning of interatomic potentials for molecules and materials
Machine Learning for the Materials World
Exploration and learning of free energy landscapes of molecular crystals and oligopeptides
Multiscale Simulations of Patchy Particle Systems Combining Molecular Dynamics, Path Sampling and Green’s Function Reaction Dynamics
Co(non)solvency or the puzzle of polymer properties in mixed good or poor solvents
Masterclass III - How to Calculate Ferroelectric Polarization
Masterclass II - The Modern Theory of Polarization
Quantum mechanically derived biological force fieldsPart of the "Advanced Computation for Drug Discovery" event
Practical Application of Simulation in the Drug Discovery IndustryPart of the "Advanced Computation for Drug Discovery" event
Small & Large Challenges for Molecular Simulation in Drug Discovery
Masterclass I - Ferroelectrics
Title to be confirmed
Materials modeling using modern computers: from the Earth’s core simulations towards accelerated knowledge-based materials design
Computational Science at the Argonne Leadership Computing Facility
Protein Disorder in Assembly and Regulation of Macromolecular Machines
Please see above for contact details for this list. |
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Felix Musil, Free University Berlin, Germany.
Monday 27 June 2022, 14:30-15:00