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We demonstrate a deep learning framework which is inherently based in the highly expressive language of relational logic, enabling to, among other things, capture arbitrarily complex graph structures. We show how Graph Neural Networks and…

Machine Learning · Computer Science 2020-11-09 Gustav Sourek , Filip Zelezny , Ondrej Kuzelka

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Machine Learning · Computer Science 2024-08-22 Zixiao Wang , Jicong Fan

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Quantitative Methods · Quantitative Biology 2020-11-17 Matthew Ragoza , Tomohide Masuda , David Ryan Koes

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…

Machine Learning · Computer Science 2024-06-06 Félix Therrien , Edward H. Sargent , Oleksandr Voznyy

Model explainability is crucial for human users to be able to interpret how a proposed classifier assigns labels to data based on its feature values. We study generalized linear models constructed using sets of feature value rules, which…

Machine Learning · Statistics 2023-11-06 Sanjeeb Dash , Soumyadip Ghosh , Joao Goncalves , Mark S. Squillante

Derivatives of computer graphics, image processing, and deep learning algorithms have tremendous use in guiding parameter space searches, or solving inverse problems. As the algorithms become more sophisticated, we no longer only need to…

Graphics · Computer Science 2019-08-30 Tzu-Mao Li

In this paper, we study the ability of large language models to learn specific mathematical rules such as distributivity or simplifying equations. We present an empirical analysis of their ability to generalize these rules, as well as to…

Computation and Language · Computer Science 2024-10-28 Antoine Gorceix , Bastien Le Chenadec , Ahmad Rammal , Nelson Vadori , Manuela Veloso

User defined recursive types are a fundamental feature of modern functional programming languages like Haskell, Clean, and the ML family of languages. Properties of programs defined by recursion on the structure of recursive types are…

Programming Languages · Computer Science 2013-12-11 James Caldwell

Regular tree grammars and regular path expressions constitute core constructs widely used in programming languages and type systems. Nevertheless, there has been little research so far on reasoning frameworks for path expressions where node…

Logic in Computer Science · Computer Science 2010-06-02 Everardo Barcenas , Pierre Geneves , Nabil Layaida , Alan Schmitt

In this paper we present a new static data type inference algorithm for logic programming. Without the need of declaring types for predicates, our algorithm is able to automatically assign types to predicates which, in most cases,…

Programming Languages · Computer Science 2021-08-17 João Barbosa , Mário Florido , Vítor Santos Costa

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

Machine Learning · Computer Science 2020-10-26 Amina Mollaysa , Brooks Paige , Alexandros Kalousis

A common assumption in causal modeling posits that the data is generated by a set of independent mechanisms, and algorithms should aim to recover this structure. Standard unsupervised learning, however, is often concerned with training a…

Machine Learning · Computer Science 2019-03-05 Francesco Locatello , Damien Vincent , Ilya Tolstikhin , Gunnar Rätsch , Sylvain Gelly , Bernhard Schölkopf

The categorical compositional distributional model of natural language provides a conceptually motivated procedure to compute the meaning of sentences, given grammatical structure and the meanings of its words. This approach has…

Computation and Language · Computer Science 2016-01-26 Desislava Bankova , Bob Coecke , Martha Lewis , Daniel Marsden

Recent progress in scientific machine learning (SciML) has opened up the possibility of training novel neural network architectures that solve complex partial differential equations (PDEs). Several (nearly data free) approaches have been…

The aim of this work is to develop a fully-distributed algorithmic framework for training graph convolutional networks (GCNs). The proposed method is able to exploit the meaningful relational structure of the input data, which are collected…

Machine Learning · Computer Science 2022-12-21 Simone Scardapane , Indro Spinelli , Paolo Di Lorenzo

Metrics specifying distances between data points can be learned in a discriminative manner or from generative models. In this paper, we show how to unify generative and discriminative learning of metrics via a kernel learning framework.…

Machine Learning · Computer Science 2011-09-26 Yuan Shi , Yung-Kyun Noh , Fei Sha , Daniel D. Lee

We study the problem of learning differentiable functions expressed as programs in a domain-specific language. Such programmatic models can offer benefits such as composability and interpretability; however, learning them requires…

Machine Learning · Computer Science 2021-03-30 Ameesh Shah , Eric Zhan , Jennifer J. Sun , Abhinav Verma , Yisong Yue , Swarat Chaudhuri

In this paper we consider distributed optimization problems in which the cost function is separable, i.e., a sum of possibly non-smooth functions all sharing a common variable, and can be split into a strongly convex term and a convex one.…

Systems and Control · Computer Science 2016-06-27 Ivano Notarnicola , Giuseppe Notarstefano

Distributive laws give a way of combining two algebraic structures expressed as monads; in this paper we propose a theory of distributive laws for combining algebraic structures expressed as Lawvere theories. We propose four approaches,…

Category Theory · Mathematics 2024-08-07 Eugenia Cheng

Type classes in Haskell are used to implement ad-hoc polymorphism, i.e. a way to ensure both to the programmer and the compiler that a set of functions are defined for a specific data type. All instances of such type classes are expected to…

Programming Languages · Computer Science 2018-08-20 Andreas Arvidsson , Moa Johansson , Robin Touche