Machine learning for chemistry

• 13–15 Nov 2026

  2nd Women in Chemical Sciences Conference (WICSIC 2026)

  conference · in-person · Cairo, EG · Women in Chemistry Network (WICN)

  The conference focuses on transforming chemical sciences with AI, showcasing research and innovations in education and practice, while promoting women's leadership in STEM.

  ml-chemistry

• 16–20 Nov 2026

  VIII All-Russian Conference on Structure and Energetics of Molecules

  conference · in-person · Ivanovo, RU

  The VIII All-Russian Conference on Structure and Energetics of Molecules covers fundamental and applied topics on molecular structure, thermochemistry, molecular dynamics, theoretical spectroscopy, and AI/machine learning in chemistry. Held in Ivanovo, Russia.

  electronic-structurespectroscopyml-chemistrymolecular-dynamics

• 20 Nov 2026

  Young Modellers’ Forum (YMF)

  conference · in-person · Oxford, GB · free · MGMS (Molecular Graphics and Modelling Society)

  The Young Modellers' Forum (YMF) is the annual flagship event of the MGMS, marking its 30th edition in 2026. It will be held on 20 November at Lady Margaret Hall, University of Oxford. The forum is a free-to-attend event for PhD students working in computational chemistry and biology, featuring 12 oral presentations, 12 poster presentations with lightning talks, and prizes for the best presentations. Abstract submission deadline is 16 October 2026.

  biomolecular-simulationmolecular-dynamicsml-chemistryenhanced-sampling

• 27–28 Nov 2026

  Japan Society for Computer Chemistry 2026 Autumn Meeting

  conference · in-person · Numazu, JP · Japan Society for Computer Chemistry

  The 2026 Autumn Meeting of the Japan Society for Computer Chemistry, co-sponsored by the Japan Society for Molecular Science, will take place in Numazu, Shizuoka, from November 27 to 29, 2026. It is a key event for sharing research in computational chemistry.

  electronic-structuremolecular-dynamicsml-chemistrysoftware-hpcmaterials-modeling

• 14–18 Dec 2026

  ADIS 2026 Workshop - Defect phase diagrams enabled by modern experimental, computational and AI technologies

  workshop · in-person · Tegernsee, DE · Tilmann Hickel, Tom Swinburne, Mira Todorova

  Workshop on defect phase diagrams linking thermodynamic phase descriptions with crystal defect control. Features tutorial-style lectures by leading experts, contributed talks, poster sessions, and hands-on hackathons. Limited to 45 in-person participants, targeting PhD students, post-docs, and scientists working on materials defects and defect phase diagrams.

  materials-modelingml-chemistry

• 14–15 Dec 2026

  TYC20 – Celebration of the Thomas Young Centre at 20

  symposium · in-person · London, GB · Jochen Blumberger, Hugh Burton, Devis Di Tommaso, Jarvist Frost, Alex Ganose, Ricardo Grau-Crespo, Venkat Kapil, Johannes Lischner, Carla Molteni, Edina Rosta, Alex Shluger, Karen Stoneham, Martijn…

  Two-day symposium celebrating 20 years of the Thomas Young Centre, covering electronic structure theory, machine learning, functional materials, biomaterials, and future materials modelling.

  electronic-structureml-chemistrymaterials-modelingbiomolecular-simulation

• 3–9 Jan 2027

  Texas Quantum Winter School

  school · in-person · Austin, US · Texas Quantum Winter School (co-chaired by Doran Raccah, UT Austin, and Eric Bittner, University of Houston)

  A week-long residential winter school on open quantum systems and quantum information in the chemical sciences, held near Austin, Texas. The 2027 special topic is quantum optics and cavities, with lectures on quantum information, polaritons, tensor network methods, and AI in science. Includes hands-on sessions, poster sessions, lodging, and meals on site.

  quantum-computing-chemistryquantum-dynamicsml-chemistryelectronic-structureeducation-training

• 6–8 Jan 2027

  Computational Methods for Defects in Solids Workshop

  workshop · in-person · Cambridge, GB · Seán Kavanagh, Keith McKenna, Alexander Squires, Samuel Murphy

  A workshop bringing together experts and early-career researchers to discuss theoretical and computational advances in modelling defects in solids. Topics include computational software for defect modelling, machine-learned potentials, beyond-DFT methods, and applications in energy conversion, catalysis, and quantum information. Abstracts and registration are open.

  catalysisdftexcited-statesmaterials-modelingml-chemistry

• 11–14 Jan 2027

  CECAM Flagship Workshop: Theory and simulation of biomolecular phase separation and aggregation

  workshop · in-person · Zurich, CH · Jerelle Joseph (Princeton University); Thomas Michaels (ETH Zurich); Rohit Pappu (Washington University In St. Louis); Andela Saric (Institute of Science and Technology Austria)

  Workshop on theory and simulation of biomolecular phase separation and aggregation, covering multi-scale theoretical methods, atomistic and coarse-grained simulations, and machine learning approaches to model condensates. Topics span condensate biochemistry and physics, the cytoplasm as a complex emulsion, condensate interfaces, and out-of-equilibrium phase separation. It aims to connect methods across scales to understand condensate functions and disease links, fostering collaboration among physical chemists, soft matter physicists, bioinformaticians, and biologists.

  biomolecular-simulationsoft-matterml-chemistry

• 21–26 Feb 2027

  66th Sanibel Symposium

  symposium · in-person · St. Augustine Beach, US · Quantum Theory Project, University of Florida

  The sixty-sixth Sanibel Symposium, a theory meeting running since 1961 on the quantum theory of atoms, molecules and materials. 2027 themes span machine learning and quantum computing, density functional theory, quantum dynamics, sampling of complex energy landscapes, electronic resonances, a retrospective on conventional computers in molecular quantum mechanics, magnetic molecules and materials, and electronic structure in gas-phase, condensed matter, and biochemical contexts.

  electronic-structurequantum-dynamicsml-chemistryquantum-computing-chemistryearly bird 30 Nov 2026

• 3 Mar 2027

  Machine Learning Assisted Molecular (Thermo)Dynamics

  workshop · in-person · Lausanne, CH · Michele Ceriotti, Marylou Gabrié, Simon Olsson, Grant Rotskoff

  CECAM Flagship workshop on machine learning for molecular simulations, covering ML interatomic potentials, coarse-grained models, and generative models. It brings together researchers from computational chemistry, physics, applied maths, and ML to discuss advances and key challenges in transferability, reliability, scalability, and bridging timescales, connecting short-time dynamics with long-time conformational sampling and kinetic observables.

  molecular-dynamicsml-potentialsml-chemistry

• 10–12 Mar 2027

  Self-assembly of materials: merging direct experiments with simulations at different resolutions and data science techniques

  workshop · in-person · Lausanne, CH · Romain Dupuis, C. Patrick Royall, Rocio Semino

  Workshop on the self-assembly of materials, focusing on bridging synthesis and modeling by merging direct experiments with multi-scale simulations and data science. It addresses the serendipitous nature of materials discovery and the lack of synthesis condition data. The event aims to summarize computational developments and discuss key challenges, including bridging simulations and experiments, tackling the multi-scale nature of self-assembly, and merging simulation with data science to understand molecular-level mechanisms of nucleation and phase transitions.

  molecular-dynamicsenhanced-samplingmaterials-modelingml-chemistrysoft-matter

• 2–7 Apr 2027

  Machine Learning for Atomistic Simulations of Materials

  school · in-person · Bad Honnef, DE

  This summer school focuses on the theoretical foundations and practical implementation of machine learning for atomistic simulations of materials. Lectures cover the construction of ML interatomic potentials, representations of atomic environments, learning algorithms, validation strategies, and applications to diverse materials classes, emphasizing the integration of ML with established atomistic simulation methods.

  ml-potentialsml-chemistrymaterials-modelingmolecular-dynamicseducation-training

• 5–9 Apr 2027

  Chemical and materials machine learning school (CAMMLs)

  school · hybrid · Daresbury, GB · PSDI, AIchemy, STFC-SCD, CCP5, CCP9, and CECAM

  An international training course on machine learning for materials and molecular simulations, targeting PhD students and industrial applicants. It covers the basics of machine learning, machine learning interatomic potentials, and graph neural networks, featuring talks, practical sessions, and a poster session.

  ml-potentialsml-chemistrymaterials-modelingeducation-training

• 11–16 Apr 2027

  APS Global Physics Summit (Session 15.01.11: Interfacial charge, spin, and chemical dynamics in energy and quantum materials)

  conference · in-person · Atlanta, US · Oliver Monti, University of Arizona

  Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum…

  Full announcement

  Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum materials" (session 15.01.11) at the 2027 APS Global Physics Summit, to be held April 11-16 2027 in Atlanta Georgia, USA. A brief description of the Focus Session is below. I look forward to seeing you in Atlanta, Oliver Monti University of Arizona A deep understanding of spin, charge and energy transfer across materials interfaces is crucial for developing next-generation energy storage and conversion systems as well as novel electronic, spintronic and opto-electronic devices. These interfaces are the drivers of spin injection, charge separation, and charge transfer, which are essential for the functionality of the systems and devices. They are inherently complex and evolve under device operation, often constituting bottlenecks for device performance and sometimes leading to materials degradation and failure. The dynamic evolution of the atomic structure at the materials interface coupled with electron dynamics governs energy, spin, and charge transport through the interface. Developing an understanding of these interfacial dynamics is challenging both for imaging and spectroscopy in experiments and for computational simulations due to the multiple temporal and spatial scales as well as the types of interactions involved. This session highlights recent progress in theory and simulation methods and their application to modeling dynamics at solid-solid interfaces, including 2D materials, topological materials, chirality-induced spin selectivity, and solid-gas phase interfaces of relevance to energy and quantum materials, as well as experimental studies to be interpreted through or integrated with such computational approaches. We expect this session to bring together contributions from research on method development and its application to the simulations of charge, spin, and chemical dynamics and energy, charge, and spin transport through materials interfaces, including those of organic and hybrid organic/inorganic structures and devices. This session will include theory and method development for electron-phonon coupling, spin-orbit interactions, and excited state dynamics for solid surfaces and interfaces, and for machine-learning models for accelerated prediction of complex interfacial dynamics including non-adiabatic processes and quantum coherent phenomena. It will also include experimental studies that elucidate the spin and charge dynamics and transport at the interfaces. To join or leave the molecular-dynamics-news email list, go to: http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html

  electronic-structuremolecular-dynamicsmaterials-modelingml-chemistryexcited-states

• 12–16 Apr 2027

  Fracture of Amorphous Materials Across the Scales

  workshop · online · Online · Andrea Giuntoli (University of Groningen); Sebastian Pfaller (Friedrich-Alexander-Universität Erlangen-Nürnberg); Maximilian Ries (Friedrich-Alexander-Universität Erlangen-Nürnberg)

  Workshop on reducing carbon emissions in scientific computing by applying the 4R strategy (Refuse, Reuse, Reduce, Repair) to the multiscale simulation of fracture in amorphous materials. It addresses challenges in interdisciplinary communication, collaborative multiscale modeling, and standardized FAIR data sharing through plenary talks, brainstorming, and hands-on tutorials.

  molecular-dynamicsmaterials-modelingml-chemistrysoftware-hpc