Related papers: From Static Pathways to Dynamic Mechanisms: A Comm…
Metabolic networks, formed by a series of metabolic pathways, are made of intracellular and extracellular reactions that determine the biochemical properties of a cell, and by a set of interactions that guide and regulate the activity of…
The rate-limiting step of some enzymatic reactions is a physical step, i.e. diffusion. The efficiency of such reactions can be improved through an increase in the arrival rate of the substrate molecules, e.g. by a directed passage of…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Information processing relying on biochemical interactions in the cellular environment is essential for biological organisms. The implementation of molecular computational systems holds significant interest and potential in the fields of…
Existing multi-agent path finding (MAPF) solvers do not account for uncertain behavior of uncontrollable agents. We present a novel variant of Enhanced Conflict-Based Search (ECBS), for both one-shot and lifelong MAPF in dynamic…
With the increasing complexity of modern industrial automatic and robotic systems, an increasing burden is put on the operators, who are requested to supervise and interact with such complex systems, typically under challenging and…
Multi-agent systems often operate under feedback, adaptation, and non-stationarity, yet many simulation studies retain static decision rules and fixed control parameters. This paper introduces a general adaptive multi-agent learning…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
Transformers have recently emerged as a significant force in the field of image deraining. Existing image deraining methods utilize extensive research on self-attention. Though showcasing impressive results, they tend to neglect critical…
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended…
We discuss the ``soft-ratcheting'' algorithm which generates targeted stochastic trajectories in molecular systems with scores corresponding to their probabilities. The procedure, which requires no initial pathway guess, is capable of…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the astronomical size of chemical space. In…
Scene graphs -- objects as nodes and visual relationships as edges -- describe the whereabouts and interactions of the things and stuff in an image for comprehensive scene understanding. To generate coherent scene graphs, almost all…
The evolution of a system of chemical reactions can be studied, in the eikonal approximation, by means of a Hamiltonian dynamical system. The fixed points of this dynamical system represent the different states in which the chemical system…
Complex systems can be advantageously modeled by formal reaction systems (RS), a.k.a. chemical reaction networks in chemistry. Reaction-based models can indeed be interpreted in a hierarchy of semantics, depending on the question at hand,…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
Motivation: A Chemical Reaction Network (CRN) is a set of chemical reactions, which can be very complex and difficult to analyze. Indeed, dynamical properties of CRNs can be described by a set of non-linear differential equations that…
Recently, numerous handcrafted and searched networks have been applied for semantic segmentation. However, previous works intend to handle inputs with various scales in pre-defined static architectures, such as FCN, U-Net, and DeepLab…
Differentiable physics simulation provides an avenue to tackle previously intractable challenges through gradient-based optimization, thereby greatly improving the efficiency of solving robotics-related problems. To apply differentiable…