相关论文: Accurate Energy Barriers for Catalytic Reaction Pa…

Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…

Accurate reporting of energy and carbon usage is essential for understanding the potential climate impacts of machine learning research. We introduce a framework that makes this easier by providing a simple interface for tracking realtime…

It has been shown that optimizing quadratic costs while stabilizing affine control systems to desired (sets of) states subject to state and control constraints can be reduced to a sequence of Quadratic Programs (QPs) by using Control…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including protein folding. In the realm of quantum chemistry, machine…

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…

Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn Hamiltonian Flow Maps by predicting the…

When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe…

Learning from Demonstration (LfD) is a powerful method for enabling robots to perform novel tasks as it is often more tractable for a non-roboticist end-user to demonstrate the desired skill and for the robot to efficiently learn from the…

Using control barrier functions (CBFs) as safety filters provides a computationally inexpensive yet effective method for constructing controllers in safety-critical applications. However, using CBFs requires the construction of a valid CBF,…

We develop a thermodynamic theory of algorithmic catalysis within the watts-per-intelligence framework, identifying reusable computational structures that reduce irreversible operations for a task class while satisfying bounded restoration…

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

The current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible chemical intuition, and a lack of frameworks…

Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…

With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…

Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…