@profvlilienfeld.bsky.social
looking for a 5y postdoc to work with Stephen Dale (scholar.google.com/citations?us...) and myself within a collaboration between the Acceleration consortium at UofT and the Institute for Functional Intelligent Materials at NUS.
scholar.google.com
November 25, 2025 at 4:48 PM
looking for a 5y postdoc to work with Stephen Dale (scholar.google.com/citations?us...) and myself within a collaboration between the Acceleration consortium at UofT and the Institute for Functional Intelligent Materials at NUS.
Greatly honoured to be serving for PRX Intelligence with this amazing editorial team! PRXI is a journal by scientists and for scientists. We will publish high-impact AI & ML research that advances the physical sciences. Please send us your physics related AI research!
www.aps.org/about/news/2...
www.aps.org/about/news/2...
November 19, 2025 at 6:49 PM
Greatly honoured to be serving for PRX Intelligence with this amazing editorial team! PRXI is a journal by scientists and for scientists. We will publish high-impact AI & ML research that advances the physical sciences. Please send us your physics related AI research!
www.aps.org/about/news/2...
www.aps.org/about/news/2...
Reposted
MERMAid is the perfect aid to extract your chemical reaction information. Check out our work and follow @thematterlab.bsky.social
Introducing MERMaid 🧜♀️ - our multimodal aid for reaction mining that uses vision-language models to transform graphical elements from any PDF into a machine-readable knowledge graph for data-driven research and integration with knowledge-intensive systems.
March 15, 2025 at 11:09 AM
MERMAid is the perfect aid to extract your chemical reaction information. Check out our work and follow @thematterlab.bsky.social
Reposted
The list of speakers is complete! Beilstein Nanotechnology Symposium 2025 “#SmartMaterials for advancing #healthcare”, 📅 June 3-5, 2025, in Limburg, Germany:
🔗 https://www.beilstein-institut.de/en/symposia/smart-nanomaterials-for-advancing-healthcare/?B=y
#BeilsteinNanoHealthcare2025
🔗 https://www.beilstein-institut.de/en/symposia/smart-nanomaterials-for-advancing-healthcare/?B=y
#BeilsteinNanoHealthcare2025
March 11, 2025 at 2:03 PM
The list of speakers is complete! Beilstein Nanotechnology Symposium 2025 “#SmartMaterials for advancing #healthcare”, 📅 June 3-5, 2025, in Limburg, Germany:
🔗 https://www.beilstein-institut.de/en/symposia/smart-nanomaterials-for-advancing-healthcare/?B=y
#BeilsteinNanoHealthcare2025
🔗 https://www.beilstein-institut.de/en/symposia/smart-nanomaterials-for-advancing-healthcare/?B=y
#BeilsteinNanoHealthcare2025
Reposted
Machine learning is great, but I’m still much more excited when a few well-chosen, physically motivated features explain your data
February 25, 2025 at 8:10 PM
Machine learning is great, but I’m still much more excited when a few well-chosen, physically motivated features explain your data
Reposted
Do you know (or are you) a senior scientist in the USA who might like to move to Canada in the near future? The 2026 call for CERCs (Canada Excellence Research Chairs) was posted last month: 🧪 ⚛️ 🔭 🇨🇦
Canada Excellence Research Chairs - Home
The CERC Program offers eligible Canadian degree-granting universities the opportunity to establish research Chairs at their institutions in research areas that are of strategic importance to Canada.
www.cerc.gc.ca
February 25, 2025 at 8:30 PM
Do you know (or are you) a senior scientist in the USA who might like to move to Canada in the near future? The 2026 call for CERCs (Canada Excellence Research Chairs) was posted last month: 🧪 ⚛️ 🔭 🇨🇦
Reposted
Registration for the 2025 Accelerate conference in Toronto (Aug 11–14) opens soon! Be the first to know: zr2z766pxls.typeform.com/accelerate25
February 13, 2025 at 9:47 PM
Antisymmetry rules across chemical space also hold for #quantum chemistry response properties! Honoured to contribute to this project spearheaded by Takafumi Shiraogawa, and in collaboration with Simon Krug and Masahiro Ehara. #compchem #arxiv draft: arxiv.org/abs/2502.12761
February 19, 2025 at 3:48 PM
Antisymmetry rules across chemical space also hold for #quantum chemistry response properties! Honoured to contribute to this project spearheaded by Takafumi Shiraogawa, and in collaboration with Simon Krug and Masahiro Ehara. #compchem #arxiv draft: arxiv.org/abs/2502.12761
Explore the dance of molecules! 💃📷 We estimate the rotational and vibrational partition functions for diatomic molecules, connecting QM to thermodynamics, using closed form integrals over states. youtu.be/bkyZb0jRhGY #StatisticalMechanics #PhysChem
@uoft.bsky.social @chemuoft.bsky.social
@uoft.bsky.social @chemuoft.bsky.social
Statistical Mechanics 6_2
YouTube video by Prof von Lilienfeld
youtu.be
February 16, 2025 at 2:30 PM
Explore the dance of molecules! 💃📷 We estimate the rotational and vibrational partition functions for diatomic molecules, connecting QM to thermodynamics, using closed form integrals over states. youtu.be/bkyZb0jRhGY #StatisticalMechanics #PhysChem
@uoft.bsky.social @chemuoft.bsky.social
@uoft.bsky.social @chemuoft.bsky.social
Reposted
Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry 🇩🇰 efzu.fa.em2.oraclecloud.com/hcmUI/Candid... #compchem
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry
The Technical University of Denmark (DTU) offers the opportunity to build a research group in advanced and applied chemistry at an internationally esteemed department with an excellent infrastructure.
efzu.fa.em2.oraclecloud.com
February 10, 2025 at 7:30 AM
Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry 🇩🇰 efzu.fa.em2.oraclecloud.com/hcmUI/Candid... #compchem
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
We separated the partition function, showing how internal energy emerges from translational, rotational, and vibrational degrees of freedom. Then, we derived the translational partition function straight from the solution of Schrödinger's equation for the particle in a box. youtu.be/ekG_7mUenWA
Statistical Mechanics 5_2
YouTube video by Prof von Lilienfeld
youtu.be
February 6, 2025 at 10:11 PM
We separated the partition function, showing how internal energy emerges from translational, rotational, and vibrational degrees of freedom. Then, we derived the translational partition function straight from the solution of Schrödinger's equation for the particle in a box. youtu.be/ekG_7mUenWA
Pumped about #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Just out in @ScienceAdvances with D Khan, A Price, B Huang and M Ach! @uoft.bsky.social #CompChem www.science.org/doi/10.1126/...
February 3, 2025 at 5:23 PM
Pumped about #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Just out in @ScienceAdvances with D Khan, A Price, B Huang and M Ach! @uoft.bsky.social #CompChem www.science.org/doi/10.1126/...
Reposted
Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem
Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration
Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deep...
doi.org
February 3, 2025 at 6:12 AM
Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem
Looking for some biochemists! I'm really intrigued by this. Could it really be true, or is it a hoax? Do I get it right that this could be a worthwhile strategy to combat cancer? www.youtube.com/watch?v=KjdA...
New Study Confirms that Cancer Cells Ferment Glutamine
YouTube video by Talking Cancer With Professor Thomas Seyfried
www.youtube.com
January 31, 2025 at 1:51 PM
Looking for some biochemists! I'm really intrigued by this. Could it really be true, or is it a hoax? Do I get it right that this could be a worthwhile strategy to combat cancer? www.youtube.com/watch?v=KjdA...
Entropy 🌪️📷 We discuss the relation of entropy S to disorder W, S = kln(W), k being Boltzmann's constant. Thanks to Stirling, this simplifies to S = kln(N) for N equally likely states! What impact of order on chemistry ⚗️ ! Watch here: youtu.be/K_sBgM0oMAg?...
@uoft.bsky.social @chemuoft.bsky.social
@uoft.bsky.social @chemuoft.bsky.social
January 28, 2025 at 11:44 PM
Entropy 🌪️📷 We discuss the relation of entropy S to disorder W, S = kln(W), k being Boltzmann's constant. Thanks to Stirling, this simplifies to S = kln(N) for N equally likely states! What impact of order on chemistry ⚗️ ! Watch here: youtu.be/K_sBgM0oMAg?...
@uoft.bsky.social @chemuoft.bsky.social
@uoft.bsky.social @chemuoft.bsky.social
Just dropped my latest #StatisticalMechanics lecture on YouTube! 🔥 I explore how the thermodynamics of work and heat align with the statistical mechanical view. Check the fascinating consistency between macro and micro worlds. Watch now: youtu.be/Zt4G0VLSx9A #Thermodynamics #Physics #Education #UofT
Statistical Mechanics Lec 3_2
YouTube video by Prof von Lilienfeld
youtu.be
January 24, 2025 at 3:13 PM
Just dropped my latest #StatisticalMechanics lecture on YouTube! 🔥 I explore how the thermodynamics of work and heat align with the statistical mechanical view. Check the fascinating consistency between macro and micro worlds. Watch now: youtu.be/Zt4G0VLSx9A #Thermodynamics #Physics #Education #UofT
New #COMPCHEM frontiers: Universal Alchemical Harmonic Approximation (AHA) based potentials seamlessly transmutate chemical composition. We demonstrate AHAs applicability as a foundational baseline for Delta #MachineLearning across chemical compound space. 📷 doi.org/10.1063/5.02...
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic dist
doi.org
January 22, 2025 at 8:22 PM
New #COMPCHEM frontiers: Universal Alchemical Harmonic Approximation (AHA) based potentials seamlessly transmutate chemical composition. We demonstrate AHAs applicability as a foundational baseline for Delta #MachineLearning across chemical compound space. 📷 doi.org/10.1063/5.02...
Unlock #StatisticalMechanics 101: internal energy, showcasing the partition function of the ideal gas, and then revealing the magic behind calculating pressure. Watch now: youtu.be/3hW33VjI_CY?... #Physics #Thermodynamics #Education @uoft.bsky.social @chemuoft.bsky.social
Statistical Mechanics Lec 3_1
YouTube video by Prof von Lilienfeld
youtu.be
January 21, 2025 at 10:19 PM
Unlock #StatisticalMechanics 101: internal energy, showcasing the partition function of the ideal gas, and then revealing the magic behind calculating pressure. Watch now: youtu.be/3hW33VjI_CY?... #Physics #Thermodynamics #Education @uoft.bsky.social @chemuoft.bsky.social
Reposted
I am totally behind this appeal to preserve the skill of handwriting.
What dismays me is, yet again, the confusion that this means cursive. I find it frankly bizarre that so many people seem unable to distinguish the two notions.
www.theguardian.com/news/2025/ja...
What dismays me is, yet again, the confusion that this means cursive. I find it frankly bizarre that so many people seem unable to distinguish the two notions.
www.theguardian.com/news/2025/ja...
Signature moves: are we losing the ability to write by hand?
We are far more likely to use our hands to type or swipe than pick up a pen. But in the process we are in danger of losing cognitive skills, sensory experience – and a connection to history
www.theguardian.com
January 21, 2025 at 8:46 AM
I am totally behind this appeal to preserve the skill of handwriting.
What dismays me is, yet again, the confusion that this means cursive. I find it frankly bizarre that so many people seem unable to distinguish the two notions.
www.theguardian.com/news/2025/ja...
What dismays me is, yet again, the confusion that this means cursive. I find it frankly bizarre that so many people seem unable to distinguish the two notions.
www.theguardian.com/news/2025/ja...
Reposted
Excited to have #selfdrivinglaboratories listed as one of the seven technologies to watch in 2025 by @nature.com Thanks to the #matterlab, the @accelerationc.bsky.social and of course all the global community on SDLs! @uoft.bsky.social @vectorinst.bsky.social l
www.nature.com/articles/d41...
www.nature.com/articles/d41...
Self-driving laboratories, advanced immunotherapies and five more technologies to watch in 2025
Sustainability and artificial intelligence dominate our seventh annual round-up of exciting innovations.
www.nature.com
January 21, 2025 at 2:15 AM
Excited to have #selfdrivinglaboratories listed as one of the seven technologies to watch in 2025 by @nature.com Thanks to the #matterlab, the @accelerationc.bsky.social and of course all the global community on SDLs! @uoft.bsky.social @vectorinst.bsky.social l
www.nature.com/articles/d41...
www.nature.com/articles/d41...
Reposted
In the cover story of the February issue of @sciam.bsky.social I explain what biomolecular condensates are and why they are transforming cell biology. A short 🧵
(You'll need a subscription to read the article.)
www.scientificamerican.com/article/myst...
(You'll need a subscription to read the article.)
www.scientificamerican.com/article/myst...
Mysterious Blobs in Cells Are Changing the Way We Understand Life
Tiny specks called biomolecular condensates are leading to a new understanding of the cell
www.scientificamerican.com
January 21, 2025 at 5:43 PM
In the cover story of the February issue of @sciam.bsky.social I explain what biomolecular condensates are and why they are transforming cell biology. A short 🧵
(You'll need a subscription to read the article.)
www.scientificamerican.com/article/myst...
(You'll need a subscription to read the article.)
www.scientificamerican.com/article/myst...
The room I was given to teach #PhysicalChemistry @uoft.bsky.social has no chalkboards 😱 - o tempora, o mores! But then I can just as well record and share my lectures here: youtube.com/playlist?lis...
Introductory Statistical Mechanics - YouTube
CHM328 lectures given at UofT in winter 2025
youtube.com
January 17, 2025 at 11:40 PM
The room I was given to teach #PhysicalChemistry @uoft.bsky.social has no chalkboards 😱 - o tempora, o mores! But then I can just as well record and share my lectures here: youtube.com/playlist?lis...
Reposted
I finally got the time to clean up `qml`, and translated it to the new pip package `qmllib`, working with numpy2.0 with consistent argument and function naming github.com/qmlcode/qmllib
GitHub - qmlcode/qmllib: Quantum machine learning (QML) Core Fortran Functions
Quantum machine learning (QML) Core Fortran Functions - qmlcode/qmllib
github.com
November 17, 2024 at 12:44 PM
I finally got the time to clean up `qml`, and translated it to the new pip package `qmllib`, working with numpy2.0 with consistent argument and function naming github.com/qmlcode/qmllib
Reposted
Associate professor or Tenure-track assistant professor in computational drug development, U Copenhagen 🇩🇰 employment.ku.dk/faculty/?sho... #compchem
163163 Associate professor or Tenure-track assistant professor in computational drug development
employment.ku.dk
January 17, 2025 at 6:14 AM
Associate professor or Tenure-track assistant professor in computational drug development, U Copenhagen 🇩🇰 employment.ku.dk/faculty/?sho... #compchem