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Machine learning in Physics, Chemistry and Materials discussion group (MLDG)

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This is the list for the Machine learning in Physics, Chemistry and Materials discussion group (MLDG). Due to the special situation that we are having now, we meet virtually on Zoom at 4:30 pm Mondays.

We don’t make recordings, because MLDG is meant to be an informal discussion group where people can talk about unpublished work and work in progress.

Topic: virtual MLDG Time: Mondays 04:15 PM London

Join Zoom Meeting

Meeting ID: 263 591 6003 Password: 000042

There is also a mailing list, for which people with Raven logins can manage their membership: https://lists.cam.ac.uk/mailman/listinfo/ucam-mldg

If you have a question about this list, please contact: Bingqing Cheng; Prof. Gabor Csanyi; Dr Christoph Schran. If you have a question about a specific talk, click on that talk to find its organiser.

0 upcoming talks and 65 talks in the archive.

Rapid Discovery of Novel Materials by Coordinate-free Coarse Graining using Wyckoff Representations

UserRhys Goodall .

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 26 July 2021, 16:30-17:00

A transferable active-learning strategy for reactive molecular force fields

UserFernanda Duarte, University of Oxford.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 12 July 2021, 16:30-17:30

Ranking the information content of distance measures through the information imbalance

UserAldo Glielmo ( International School for Advanced Studies (SISSA).

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 28 June 2021, 16:30-17:30

Machine Learning for Molecular Spectra and Solvent Effects

UserMichael Gastegger, Technische UniversitΓ€t Berlin.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 14 June 2021, 17:00-17:30

Through the eyes of a descriptor: Constructing complete, invertible, descriptions of atomic environments

UserMartin Uhrin, EPFL.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 14 June 2021, 16:30-17:00

Learning the molecular grammar of protein condensate formation

UserKadi Liis Saar.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 31 May 2021, 17:00-17:30

Integrating machine learning and quantum chemistry with fully differentiable quantum chemistry

UserMuhammad Firmansyah Kasim, University of Oxford.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 31 May 2021, 16:30-17:00

Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics

UserLi Li, Google Research.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 17 May 2021, 16:30-17:30

Selected applications of machine learning for materials modeling: structural characterization and visualization, van der Waals interactions and X-ray spectroscopy

UserPatricia HernΓ‘ndez-LeΓ³n and Miguel A. Caro, Aalto University.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 03 May 2021, 16:30-17:30

Data-Efficient Machine Learning with Chemical and Physical Priors

UserJohannes Margraf, Fritz-Haber-Institut der MPG.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 19 April 2021, 16:30-17:30

Reinforcement Learning for 3D Molecular Design

UserGregor Simm.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 05 April 2021, 16:30-17:30

What can we learn from toy models?

UserAlbert Bartok-Partay, University of Warwick.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 22 March 2021, 17:00-17:30

dNNsolve: an efficient NN-based PDE solver

UserYvette Welling .

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 22 March 2021, 16:30-17:00

Neural Equivariant Interatomic Potentials

UserSimon Batzner, Harvard University.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 08 March 2021, 16:30-17:30

Neural Network Approximations for Calabi-Yau Metrics

UserChallenger Mishra.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 22 February 2021, 17:00-17:30

Machine-learning-driven advances in modelling amorphous solids

UserVolker Deringer, University of Oxford.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 22 February 2021, 16:30-17:00

𝝙-Machine Learning for Molecular Crystal Structure Prediction

UserSimon Wengert, TU Munich.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 08 February 2021, 17:00-17:30

Crystal Structure Search with Random Relaxations Using Graph Networks

UserGowoon Cheon, Stanford.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 08 February 2021, 16:30-17:00

Global optimisation of atomistic structure with evolutionary algorithms and reinforcement learning

UserBjΓΈrk Hammer, Aarhus University.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 25 January 2021, 16:30-17:30

Time Symmetries and Neurosymbolic Learning for Dynamical Systems

UserMiles Cranmer, Princeton University.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 11 January 2021, 16:30-17:30

Graph Convolutional Networks for Atomic Structures

UserRachel Kurchin, Carnegie Mellon University.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 07 December 2020, 17:00-17:30

Exploring the Linear Subspace Hypothesis in Gender Bias Mitigation

UserFrancisco Vargas Palomo.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 07 December 2020, 16:30-17:00

Journal club: Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

UserElena GelΕΎinytΔ—.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 23 November 2020, 17:00-17:30

Machine learning assisted accurate potential energy surfaces generation

UserFabio E. A. Albertani.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 23 November 2020, 16:30-17:00

e3nn: A modular PyTorch framework for Euclidean Neural Networks

UserMario Geiger .

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 09 November 2020, 17:00-17:30

Neural Networks with Euclidean Symmetry for Physical Sciences

UserTess E. Smidt, Lawrence Berkeley National Laboratory.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 09 November 2020, 16:30-17:00

Interpretable machine learning for critical evaluation of scientific ML models - the case of reaction prediction

UserDavid Peter Kovacs.

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 26 October 2020, 17:00-17:30

Towards explainable computational biology: small steps and many questions

UserBianca Dumitrascu .

Housevirtual ZOOM meeting ID: 263 591 6003, Passcode: 000042, https://us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09.

ClockMonday 26 October 2020, 16:30-17:00

Unsupervised Machine Learning and Band Topology

UserRobert-Jan Slager.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 12 October 2020, 17:00-17:30

Solving the electronic SchrΓΆdinger equation with deep learning

UserJan Hermann, Freie UniversitΓ€t Berlin.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 12 October 2020, 16:30-17:00

Neural network quantum states, from lattice models to quantum chemistry and quantum computing

UserGuglielmo Mazzola, IBM Research.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 28 September 2020, 16:30-17:30

Journal club: Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

UserRokas Elijosius.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 14 September 2020, 16:30-17:00

Unsupervised attention-guided atom-mapping

UserPhilippe Schwaller, IBM Research.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 31 August 2020, 17:00-17:30

Machine learning and the University

UserGareth Tribello, Queen's University Belfast.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 31 August 2020, 16:30-17:00

Statistical learning for phase-change memory materials

UserFelix Cosmin Mocanu.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 17 August 2020, 17:00-17:30

Machine learning an interatomic potential without (much) human effort

UserNoam Bernstein, U. S. Naval Research Laboratory.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 17 August 2020, 16:30-17:00

Introduction to Gaussian processes and Modulated Bayesian Optmisation

UserCarl Henrik Ek .

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 03 August 2020, 16:30-17:30

Applications of Machine Learning in Lattice QCD

UserBipasha Chakraborty.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 20 July 2020, 17:00-17:30

Combining scalar and vector learning to predict molecular dipole moments

UserDavid Wilkins, Queen's University Belfast.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 20 July 2020, 16:30-17:00

Tutorial: Mapping the space of materials and molecules

UserTamas Stenczel and Bingqing Cheng.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 06 July 2020, 16:30-17:30

Neural network potentials in theory and practice

UserAndreas Singraber, University of Vienna.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 22 June 2020, 17:00-17:30

Exact Learning

UserBen W.J. Irwin.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 22 June 2020, 16:30-17:00

Representing potential energy surfaces with neural networks

UserMatti HellstrΓΆm, SCM, Amsterdam.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 08 June 2020, 16:30-17:00

Transformer-based Chemical Reaction Prediction and Synthesis Planning

UserPhilippe Schwaller, IBM Research.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 25 May 2020, 17:00-17:30

Representing many-body wave functions using Gaussian processes

UserAldo Glielmo, International School for Advanced Studies (SISSA).

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 25 May 2020, 16:30-17:00

Noisy, sparse, nonlinear: Navigating the Bermuda Triangle of physical inference with deep filtering

UserCarl Poelking.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 11 May 2020, 17:00-17:30

Discovering new materials by detecting modules in atomic networks

UserSebastian Ahnert.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 11 May 2020, 16:30-17:00

A clustering analysis of structural heterogeneity in supercooled liquids

UserRobert Jack.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 27 April 2020, 16:30-17:00

Inverse Design of Simple Liquids using Machine Learning and the Ornstein-Zernike Equation

UserRhys Goodall.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockTuesday 14 April 2020, 16:30-17:00

Deciphering correlations in concentrated electrolytes using unsupervised learning

UserPenelope Jones.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 30 March 2020, 17:00-17:30

Deep Generative Models of Molecules in 3D Space

UserJosΓ© Miguel HernΓ‘ndez Lobato.

Housevirtual ZOOM meeting ID: 263 591 6003, https://zoom.us/j/2635916003.

ClockMonday 30 March 2020, 16:30-17:00

Regularised body-ordered Permutation-Invariant Polynomials (aPIP) for Materials

UserCas van der Oord.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 02 March 2020, 17:00-17:30

Auto-populating ontologies: Data-extraction beyond single properties with ChemDataExtractor 2.0 and TableDataExtractor

UserJuraj Mavracic.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 02 March 2020, 16:30-17:00

Combining Quantum Mechanical Response Operators and Machine Learning.

UserFelix Faber.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 17 February 2020, 17:00-17:30

Constrained Bayesian optimization for automatic chemical design using variational autoencoders

UserRyan-Rhys Griffiths.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 17 February 2020, 16:30-17:00

State-of-the-art QSAR modelling with SOAP

User William McCorkindale.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 03 February 2020, 17:00-17:30

Representation Learning from Stoichiometry

UserRhys Goodall.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 03 February 2020, 16:30-17:00

Identifying degradation patterns of Li-ion batteries from impedance spectroscopy using machine learning

UserYunwei Zhang .

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 20 January 2020, 17:00-17:30

MOFA: a principled framework for the unsupervised integration of multi-omics data

UserRicard Argelaguet.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 20 January 2020, 16:30-17:00

Using machine learning to make maps of stem cell differentiation

UserDr. Jake Yeung, Hubrecht Institute for Developmental Biology and Stem Cell Research.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 06 January 2020, 16:30-17:30

More tricks of the trade for ML descriptions of atomistic systems

UserDr. Edgar Engel.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 25 November 2019, 17:00-17:30

Visualising energy landscapes using stochastic neighbour embedding

UserBen Shires.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 25 November 2019, 16:30-17:00

The modern-day blacksmith

UserDr. Gareth Conduit.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 11 November 2019, 17:00-17:30

A machine-learned potential for the phase-change-memory material, Ge-Sb-Te

UserProf Stephen R Elliott.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 11 November 2019, 16:30-17:00

MLDG: Generative models

UserJesse Allardice and Austen Lamacraft.

HouseMott Seminar (531) room, top floor of the Mott Building, in the Cavendish Laboratory, West Cambridge..

ClockMonday 28 October 2019, 16:30-17:30

Please see above for contact details for this list.

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