OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems Accurately modeling chemical systems across diverse charges, spin states, and environments remains a central challenge in molecular machine learning. No existing machine
@animaanandkumar
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Physics-Informed AI Essential for Scientific Discovery in Chemistry
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I had a wonderful time discussing #AI in chemistry at Lindau Nobel Laureate Panel https://
youtube.com/live/Iv5_CYjCT
NI?feature=shared
… I talked about how physics-informed learning is essential for AI to make new scientific discoveries. Since discovery is about extrapolation, a purely data driven method is -
Neural Operators: Deep Learning at Any Resolution
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Neural Operators – Deep learning at any resolution Extending neural networks to function spaces: While many phenomena are inherently described by functions, neural networks define vector-to-vector mappings that rely on fixed discretization of the input and output. Neural
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Tensor Methods in Deep Learning: TensorLy PyTorch Integration
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I have been advocating tensor methods for almost decade and a half. Take a look at our tensor methods in deep learning from a few years ago https://
arxiv.org/abs/2107.03436 Tensorly package allows defining tensor operations in Pytorch seamlessly http://
tensorly.org @JeanKossaifi -
AI Tackles Millennium Math Problem: Physics-Informed Neural Networks
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Can AI help solve Millennium Math problem in Fluid dynamics? We take an important step in this direction in our recent paper with physics-informed learning: High-Precision PINNs in Unbounded Domains: Application to Singularity Formulation in PDEs We develop a modular and a
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AI Transforming Chemistry: Drug Discovery Breakthroughs at Lindau
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Happening soon! Join the livestream for Lindau Nobel Laureate Meeting on "Artificial Intelligence in Chemistry: How Is AI Changing the Game?" We will discuss the transformative impact of AI technologies in chemistry including groundbreaking applications in drug discovery,
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Pernilla Wittung Leads Lindau Nobel Laureate Meeting Organization
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Thank you @PernillaWittung for your leadership in organizing the Lindau Nobel Laureate meeting
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AI in Chemistry Panel at Lindau Nobel Laureate Event
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Great opening at Lindau Nobel laureate event by @francesarnold I will be speaking on the panel of AI in chemistry later in the week #LINO25
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Woman in AI Featured in ELLE Magazine Recognition
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Thank you @ELLEmagazine for featuring me in women in AI
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Gaussian Mixture EM Assumptions: Separation Requirement Analysis
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After careful reading I saw that this analysis still requires the Gaussian mixtures to be separated for EM to succeed- something that the method of moments doesn’t require. Do you think that assumption can be removed?