相关论文: Quantifying Energetic and Entropic Pathways in Mol…

An effective implementation of enhanced sampling algorithms for molecular dynamics simulations requires a priori knowledge of the approximate reaction coordinate describing the relevant mechanisms in the system. Here we demonstrate how the…

The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensional manifold (parameterized by a reaction coordinate or RC)…

Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the complex configuration space is coarse-grained into conformational…

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…

Executing a control sequence requires computation. While this is a simple observation, developing a framework that relates a controller's required computation to its ability to successfully control a system (e.g. lower control cost) is…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous…

We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…

Standard Spiking Neural Network (SNN) models typically neglect metabolic constraints, treating neurons as energetically unconstrained components. We bridge this gap by implementing a conductance-based leaky integrate-and-fire (gLIF)…

When presented with a data stream of two statistically dependent variables, predicting the future of one of the variables (the target stream) can benefit from information about both its history and the history of the other variable (the…

Entropic analysis of a scenario at a traffic intersection is attempted in detail. The model is utilized to define Conflict Entropy. It is shown that with the use of strategies (policies) like installing traffic lights and construction of…

We show that transport in the presence of entropic barriers exhibits peculiar characteristics which makes it distinctly different from that occurring through energy barriers. The constrained dynamics yields a scaling regime for the particle…

Electroencephalography (EEG) provides a non-invasive insight into the brain's cognitive and emotional dynamics. However, modeling how these states evolve in real time and quantifying the energy required for such transitions remains a major…

We cast the metabolism of interacting cells within a statistical mechanics framework considering both, the actual phenotypic capacities of each cell and its interaction with its neighbors. Reaction fluxes will be the components of…

Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths~(MEPs) associated to barrier-crossing events in poly-atomic systems. The path is parametrized in terms of a continuous variable $t \in [0,1]$ that…

Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…

Split learning is a privacy-preserving distributed learning paradigm in which an ML model (e.g., a neural network) is split into two parts (i.e., an encoder and a decoder). The encoder shares so-called latent representation, rather than raw…

Identifying the dynamical state variables of a system from high-dimensional observations is a central problem across physical sciences. The challenge is that the state variables are not directly observable and must be inferred from raw…

This paper provides an overview of the research on the metastable behavior of the Ising model. We analyze the transition times from the set of metastable states to the set of the stable states by identifying the critical configurations that…