相关论文: Learned Mappings for Targeted Free Energy Perturba…

Classification and identification of different phases and the transitions between them is a central task in condensed matter physics. Machine learning, which has achieved dramatic success in a wide range of applications, holds the promise…

We propose self-adaptive training -- a unified training algorithm that dynamically calibrates and enhances training processes by model predictions without incurring an extra computational cost -- to advance both supervised and…

It is not fully understood why adversarial examples can deceive neural networks and transfer between different networks. To elucidate this, several studies have hypothesized that adversarial perturbations, while appearing as noises, contain…

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…

In target tracking, the estimation of an unknown weaving target frequency is crucial for improving the miss distance. The estimation process is commonly carried out in a Kalman framework. The objective of this paper is to examine the…

In this paper we study the problem of learning a shallow artificial neural network that best fits a training data set. We study this problem in the over-parameterized regime where the number of observations are fewer than the number of…

Model-Based Reinforcement Learning involves learning a \textit{dynamics model} from data, and then using this model to optimise behaviour, most often with an online \textit{planner}. Much of the recent research along these lines presents a…

Mapping and localization, preferably from a small number of observations, are fundamental tasks in robotics. We address these tasks by combining spatial structure (differentiable mapping) and end-to-end learning in a novel neural network…

We investigate the advantages of machine learning techniques to recognize the dynamics of topological objects in quantum field theories. We consider the compact U(1) gauge theory in three spacetime dimensions as the simplest example of a…

In this paper we present a deep learning method to predict the temporal evolution of dissipative dynamic systems. We propose using both geometric and thermodynamic inductive biases to improve accuracy and generalization of the resulting…

This paper presents a deep learning based model predictive control algorithm for control affine nonlinear discrete time systems with matched and bounded state dependent uncertainties of unknown structure. Since the structure of…

Machine unlearning aims to remove the influence of specific training samples from a trained model without full retraining. While prior work has largely focused on privacy-motivated settings, we recast unlearning as a general-purpose tool…

In this work, we explore joint energy-based model (EBM) training during the finetuning of pretrained text encoders (e.g., Roberta) for natural language understanding (NLU) tasks. Our experiments show that EBM training can help the model…

We study the energy level spacing of perturbed conformal minimal models in finite volume, considering perturbations of such models that are massive but not necessarily integrable. We compute their spectrum using a renormalization group…

Traditional end-to-end deep learning models often enhance feature representation and overall performance by increasing the depth and complexity of the network during training. However, this approach inevitably introduces issues of parameter…

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…

Deep neural networks have excelled on a wide range of problems, from vision to language and game playing. Neural networks very gradually incorporate information into weights as they process data, requiring very low learning rates. If the…

This paper presents a deep learning based model predictive control algorithm for control affine nonlinear discrete time systems with matched and bounded state-dependent uncertainties of unknown structure. Since the structure of…

A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…