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Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Machine Learning · Computer Science 2024-01-22 Daiki Koge , Naoaki Ono , Shigehiko Kanaya

A new statistical technique for constructing linear latent structure (LLS) models from available data, supported by well established theoretical results and an efficient algorithm, is presented. The method reduces the problem of estimating…

Statistics Theory · Mathematics 2007-06-13 I. Akushevich , M. Kovtun , A. I. Yashin , K. G. Manton

Generating structured input files to test programs can be performed by techniques that produce them from a grammar that serves as the specification for syntactically correct input files. Two interesting scenarios then arise for effective…

Software Engineering · Computer Science 2018-12-20 Esteban Pavese , Ezekiel Soremekun , Nikolas Havrikov , Lars Grunske , Andreas Zeller

The usefulness of generating random configurations is recognized in many areas of knowledge. Fortran was born for scientific computing and has been one of the main programming languages in this area since then. And several ongoing projects…

Quantum Physics · Physics 2016-03-15 Jonas Maziero

The Ziggurat method is an efficient rejection sampling technique for generating one-dimensional normally distributed random numbers. This study proposes the pattern block method, a generalization of the Ziggurat method. The pattern block…

Probability · Mathematics 2026-03-25 Kensuke Ishitani

We consider restricted Boltzmann machine (RBMs) trained over an unstructured dataset made of blurred copies of definite but unavailable ``archetypes'' and we show that there exists a critical sample size beyond which the RBM can learn…

Disordered Systems and Neural Networks · Physics 2021-09-02 Elena Agliari , Francesco Alemanno , Adriano Barra , Giordano De Marzo

Recent advances in neural network-based generative modeling have reignited the hopes in having computer systems capable of seamlessly conversing with humans and able to understand natural language. Neural architectures have been employed to…

Computation and Language · Computer Science 2020-08-03 Cristina Garbacea , Qiaozhu Mei

One of the most challenging goals in designing intelligent systems is empowering them with the ability to synthesize programs from data. Namely, given specific requirements in the form of input/output pairs, the goal is to train a machine…

Programming Languages · Computer Science 2021-10-18 Giovanni De Toni , Luca Erculiani , Andrea Passerini

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

Biomolecules · Quantitative Biology 2024-03-05 Jeff Guo , Philippe Schwaller

This work introduces (1) a technique that allows large language models (LLMs) to leverage user-provided code when solving programming tasks and (2) a method to iteratively generate modular sub-functions that can aid future code generation…

Machine Learning · Computer Science 2023-12-05 Patrick Hajali , Ignas Budvytis

Several interesting generative learning algorithms involve a complex probability distribution over many random variables, involving intractable normalization constants or latent variable normalization. Some of them may even not have an…

Machine Learning · Computer Science 2014-05-13 Yoshua Bengio , Li Yao , Kyunghyun Cho

One of the main challenges in the analysis of probabilistic programs is to compute invariant properties that summarise loop behaviours. Automation of invariant generation is still at its infancy and most of the times targets only expected…

Symbolic Computation · Computer Science 2019-05-30 Ezio Bartocci , Laura Kovács , Miroslav Stankovič

We introduce a novel LLM based solution design approach that utilizes combinatorial optimization and sampling. Specifically, a set of factors that influence the quality of the solution are identified. They typically include factors that…

Computation and Language · Computer Science 2024-05-24 Samuel Ackerman , Eitan Farchi , Rami Katan , Orna Raz

Large Language Models (LLMs) have demonstrated their remarkable capabilities in numerous fields. This survey focuses on how LLMs empower users, regardless of their technical background, to use human languages to automatically generate…

Software Engineering · Computer Science 2025-04-03 Nam Huynh , Beiyu Lin

Symbolic regression that aims to detect underlying data-driven models has become increasingly important for industrial data analysis. For most existing algorithms such as genetic programming (GP), the convergence speed might be too slow for…

Neural and Evolutionary Computing · Computer Science 2017-10-31 Chen Chen , Changtong Luo , Zonglin Jiang

We propose a scheme for recycling Gaussian random vectors into structured matrices to approximate various kernel functions in sublinear time via random embeddings. Our framework includes the Fastfood construction as a special case, but also…

Machine Learning · Computer Science 2016-05-31 Krzysztof Choromanski , Vikas Sindhwani

We review Boltzmann machines and energy-based models. A Boltzmann machine defines a probability distribution over binary-valued patterns. One can learn parameters of a Boltzmann machine via gradient based approaches in a way that log…

Neural and Evolutionary Computing · Computer Science 2019-01-21 Takayuki Osogami

Topics models, such as LDA, are widely used in Natural Language Processing. Making their output interpretable is an important area of research with applications to areas such as the enhancement of exploratory search interfaces and the…

Computation and Language · Computer Science 2019-04-01 Areej Alokaili , Nikolaos Aletras , Mark Stevenson

Advancements in natural language generation (NLG) and large language models (LLMs) have led to proficient text generation in various tasks. However, integrating intricate constraints into neural text generation, due to LLMs' opacity,…

Computation and Language · Computer Science 2024-03-22 Xiang Chen , Xiaojun Wan

Calculi with control operators have been studied to reason about control in programming languages and to interpret the computational content of classical proofs. To make these calculi into a real programming language, one should also…

Logic in Computer Science · Computer Science 2012-10-12 Robbert Krebbers