相关论文: Analytical Gradients for Molecular-Orbital-Based M…

Multi-objective optimization (MOO) has become an influential framework in many machine learning problems with multiple objectives such as learning with multiple criteria and multi-task learning (MTL). In this paper, we propose a new…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

Machine-learning (ML) techniques are explored to identify and classify hadronic decays of highly Lorentz-boosted W/Z/Higgs bosons and top quarks. Techniques without ML have also been evaluated and are included for comparison. The…

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of…

We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…

Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of…

Modal regression is aimed at estimating the global mode (i.e., global maximum) of the conditional density function of the output variable given input variables, and has led to regression methods robust against heavy-tailed or skewed noises.…

Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand…

A core capability of intelligent systems is the ability to quickly learn new tasks by drawing on prior experience. Gradient (or optimization) based meta-learning has recently emerged as an effective approach for few-shot learning. In this…

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…

The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Multi-Objective Reinforcement Learning (MORL) is a generalization of traditional Reinforcement Learning (RL) that aims to optimize multiple, often conflicting objectives simultaneously rather than focusing on a single reward. This approach…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

Metallic spin glass systems, such as dilute magnetic alloys, are characterized by randomly distributed local moments coupled to each other through a long-range electron-mediated effective interaction. We present a scalable machine learning…

In Multi-objective Reinforcement Learning (MORL) agents are tasked with optimising decision-making behaviours that trade-off between multiple, possibly conflicting, objectives. MORL based on decomposition is a family of solution methods…

Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do…

Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

In this paper, we present a novel approach for the design of leaky-wave holographic antennas that generates OAM-carrying electromagnetic waves by combining Flat Optics (FO) and machine learning (ML) techniques. To improve the performance of…