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The goal of the paper is to automatize the selection of mechanisms which are able to describe a set of measurements. In order to do so first we construct a set of possible mechanism fulfilling chemically reasonable requirements with a given…

Numerical Analysis · Mathematics 2019-04-03 Tibor Nagy , János Tóth , Tamás Ladics

Generative machine learning models like the Restricted Boltzmann Machine (RBM) provide a practical approach for ansatz construction within the quantum computing framework. This work introduces a method that efficiently leverages RBM and…

Chemical Physics · Physics 2025-03-12 Sonaldeep Halder , Kartikey Anand , Rahul Maitra

In this paper, we present the Inter-Battery Topic Model (IBTM). Our approach extends traditional topic models by learning a factorized latent variable representation. The structured representation leads to a model that marries benefits…

Machine Learning · Computer Science 2016-07-29 Cheng Zhang , Hedvig Kjellstrom , Carl Henrik Ek

Generative classifiers offer potential advantages over their discriminative counterparts, namely in the areas of data efficiency, robustness to data shift and adversarial examples, and zero-shot learning (Ng and Jordan,2002; Yogatama et…

Computation and Language · Computer Science 2019-10-02 Xiaoan Ding , Kevin Gimpel

Scene modeling is very crucial for robots that need to perceive, reason about and manipulate the objects in their environments. In this paper, we adapt and extend Boltzmann Machines (BMs) for contextualized scene modeling. Although there…

Robotics · Computer Science 2018-12-20 Ilker Bozcan , Sinan Kalkan

In machine learning, the selection of a promising model from a potentially large number of competing models and the assessment of its generalization performance are critical tasks that need careful consideration. Typically, model selection…

Machine Learning · Statistics 2023-02-06 Pascal Rink , Werner Brannath

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…

Machine Learning · Computer Science 2026-05-29 Weilong Chen , Bojun Zhao , Jan Eckwert , Julija Zavadlav

Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, such candidates are rare and expensive to evaluate, yielding sample efficiency essential. Additionally, surrogate…

In this study, a novel machine learning algorithm, restricted Boltzmann machine (RBM), is introduced. The algorithm is applied for the spectral classification in astronomy. RBM is a bipartite generative graphical model with two separate…

Machine Learning · Computer Science 2013-10-15 Fuqiang Chen , Yan Wu , Yude Bu , Guodong Zhao

We consider the problem of classification when inputs correspond to sets of vectors. This setting occurs in many problems such as the classification of pieces of mail containing several pages, of web sites with several sections or of images…

Machine Learning · Computer Science 2011-03-28 Jérôme Louradour , Hugo Larochelle

This paper presents an innovative exploration of the application potential of large language models (LLM) in addressing the challenging task of automatically generating behavior trees (BTs) for complex tasks. The conventional manual BT…

Computation and Language · Computer Science 2024-01-17 Fu Li , Xueying Wang , Bin Li , Yunlong Wu , Yanzhen Wang , Xiaodong Yi

Standard model-free reinforcement learning algorithms optimize a policy that generates the action to be taken in the current time step in order to maximize expected future return. While flexible, it faces difficulties arising from the…

Machine Learning · Computer Science 2022-02-07 Haichao Zhang , Wei Xu , Haonan Yu

Autoregressive large language models (LLMs) compress knowledge from their training data through next-token conditional distributions. This limits tractable querying of this knowledge to start-to-end autoregressive sampling. However, many…

Machine Learning · Computer Science 2024-03-15 Edward J. Hu , Moksh Jain , Eric Elmoznino , Younesse Kaddar , Guillaume Lajoie , Yoshua Bengio , Nikolay Malkin

We discuss the emerging new opportunity for building feedback-rich computational models of social systems using generative artificial intelligence. Referred to as Generative Agent-Based Models (GABMs), such individual-level models utilize…

Artificial Intelligence · Computer Science 2024-01-15 Navid Ghaffarzadegan , Aritra Majumdar , Ross Williams , Niyousha Hosseinichimeh

Generative models have fundamentally reshaped the landscape of decision-making, reframing the problem from pure scalar reward maximization to high-fidelity trajectory generation and distribution matching. This paradigm shift addresses…

Generalization is one of the most important issues in machine learning problems. In this study, we consider generalization in restricted Boltzmann machines (RBMs). We propose an RBM with multivalued hidden variables, which is a simple…

Machine Learning · Statistics 2020-01-09 Yuuki Yokoyama , Tomu Katsumata , Muneki Yasuda

Data augmentation has been shown to effectively improve the performance of multimodal machine learning models. This paper introduces a generative model for data augmentation by leveraging the correlations among multiple modalities.…

Computer Vision and Pattern Recognition · Computer Science 2021-10-26 Zixu Wang , Yishu Miao , Lucia Specia

Fitting generative models to sequential data typically involves two recursive computations through time, one forward and one backward. The latter could be a computation of the loss gradient (as in backpropagation through time), or an…

Machine Learning · Computer Science 2023-10-23 Azwar Abdulsalam , Joseph G. Makin

We propose a novel adaptive approximation approach for test-time resource-constrained prediction. Given an input instance at test-time, a gating function identifies a prediction model for the input among a collection of models. Our…

Machine Learning · Statistics 2017-05-30 Feng Nan , Venkatesh Saligrama

Ensemble weather forecasts based on multiple runs of numerical weather prediction models typically show systematic errors and require post-processing to obtain reliable forecasts. Accurately modeling multivariate dependencies is crucial in…

Atmospheric and Oceanic Physics · Physics 2024-02-02 Jieyu Chen , Tim Janke , Florian Steinke , Sebastian Lerch