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We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…
Recent advances in electron, scanning probe, optical, and chemical imaging and spectroscopy yield bespoke data sets containing the information of structure and functionality of complex systems. In many cases, the resulting data sets are…
In this work, we discuss use of machine learning techniques for rapid prediction of detonation properties including explosive energy, detonation velocity, and detonation pressure. Further, analysis is applied to individual molecules in…
We show that unsupervised machine learning can be used to learn physical and chemical transformation pathways from the observational microscopic data, as demonstrated for atomically resolved images in Scanning Transmission Electron…
Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…
Coupled learning is a contrastive scheme for tuning the properties of individual elements within a network in order to achieve desired functionality of the system. It takes advantage of physics both to learn using local rules and to…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
Magnetic materials have a plethora of applications ranging from informatics to energy harvesting and conversion. However, such functionalities are limited by the magnetic ordering temperature. In this work, we performed machine learning on…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
Temperature-induced phase transition in BaTiO3 has been explored using the machine learning analysis of domain morphologies visualized via variable-temperature scanning transmission electron microscopy (STEM) imaging data. This approach is…
Moir\'e patterns made of two-dimensional (2D) materials represent highly tunable electronic Hamiltonians, allowing a wide range of quantum phases to emerge in a single material. Current modeling techniques for moir\'e electrons requires…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
We propose UniPhy, a common latent-conditioned neural constitutive model that can encode the physical properties of diverse materials. At inference UniPhy allows `inverse simulation' i.e. inferring material properties by optimizing the…
A dielectric nonlinear response in model two-phase composites, prepared from a displacive ferroelectric material with a dominant dielectric response due to a single oscillator ferroelectric mode and a dielectric material, is characterized…
Physical field reconstruction is highly desirable for the measurement and control of engineering systems. The reconstruction of the temperature field from limited observation plays a crucial role in thermal management for electronic…
Many successful deep learning architectures are equivariant to certain transformations in order to conserve parameters and improve generalization: most famously, convolution layers are equivariant to shifts of the input. This approach only…
In this work we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to…
Using a first-principles-based effective Hamiltonians within molecular dynamics simulations, we discover that applying an electric field that is opposite to the initial direction of the polarization results in a switching of both the…
Offline-to-online reinforcement learning (O2O-RL) has emerged as a promising paradigm for safe and efficient robotic policy deployment but suffers from two fundamental challenges: limited coverage of multimodal behaviors and distributional…