Joao Goncalves

Kenneth L. Clarkson, Cristina Cornelio, Sanjeeb Dash et al. · ibm-research

This study concerns the formulation and application of Bayesian optimal experimental design to symbolic discovery, which is the inference from observational data of predictive models taking general functional forms. We apply constrained first-order methods to optimize an appropriate selection criterion, using Hamiltonian Monte Carlo to sample from the prior. A step for computing the predictive distribution, involving convolution, is computed via either numerical integration, or via fast transform methods.

Sanjeeb Dash, Soumyadip Ghosh, Joao Goncalves et al.

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 can capture nonlinear dependencies and interactions. An inherent trade-off exists between rule set sparsity and its prediction accuracy. It is computationally expensive to find the right choice of sparsity -- e.g., via cross-validation -- with existing methods. We propose a new formulation to learn an ensemble of rule sets that simultaneously addresses these competing factors. Good generalization is ensured while keeping computational costs low by utilizing distributionally robust optimization. The formulation utilizes column generation to efficiently search the space of rule sets and constructs a sparse ensemble of rule sets, in contrast with techniques like random forests or boosting and their variants. We present theoretical results that motivate and justify the use of our distributionally robust formulation. Extensive numerical experiments establish that our method improves over competing methods -- on a large set of publicly available binary classification problem instances -- with respect to one or more of the following metrics: generalization quality, computational cost, and explainability.

Sanjeeb Dash, Joao Goncalves

Knowledge graph (KG) completion is a well-studied problem in AI. Rule-based methods and embedding-based methods form two of the solution techniques. Rule-based methods learn first-order logic rules that capture existing facts in an input graph and then use these rules for reasoning about missing facts. A major drawback of such methods is the lack of scalability to large datasets. In this paper, we present a simple linear programming (LP) model to choose rules from a list of candidate rules and assign weights to them. For smaller KGs, we use simple heuristics to create the candidate list. For larger KGs, we start with a small initial candidate list, and then use standard column generation ideas to add more rules in order to improve the LP model objective value. To foster interpretability and generalizability, we limit the complexity of the set of chosen rules via explicit constraints, and tune the complexity hyperparameter for individual datasets. We show that our method can obtain state-of-the-art results for three out of four widely used KG datasets, while taking significantly less computing time than other popular rule learners including some based on neuro-symbolic methods. The improved scalability of our method allows us to tackle large datasets such as YAGO3-10.

Cristina Cornelio, Sanjeeb Dash, Vernon Austel et al.

Scientists have long aimed to discover meaningful formulae which accurately describe experimental data. A common approach is to manually create mathematical models of natural phenomena using domain knowledge, and then fit these models to data. In contrast, machine-learning algorithms automate the construction of accurate data-driven models while consuming large amounts of data. The problem of incorporating prior knowledge in the form of constraints on the functional form of a learned model (e.g., nonnegativity) has been explored in the literature. However, finding models that are consistent with prior knowledge expressed in the form of general logical axioms (e.g., conservation of energy) is an open problem. We develop a method to enable principled derivations of models of natural phenomena from axiomatic knowledge and experimental data by combining logical reasoning with symbolic regression. We demonstrate these concepts for Kepler's third law of planetary motion, Einstein's relativistic time-dilation law, and Langmuir's theory of adsorption, automatically connecting experimental data with background theory in each case. We show that laws can be discovered from few data points when using formal logical reasoning to distinguish the correct formula from a set of plausible formulas that have similar error on the data. The combination of reasoning with machine learning provides generalizeable insights into key aspects of natural phenomena. We envision that this combination will enable derivable discovery of fundamental laws of science and believe that our work is an important step towards automating the scientific method.

Vernon Austel, Cristina Cornelio, Sanjeeb Dash et al.

The Symbolic Regression (SR) problem, where the goal is to find a regression function that does not have a pre-specified form but is any function that can be composed of a list of operators, is a hard problem in machine learning, both theoretically and computationally. Genetic programming based methods, that heuristically search over a very large space of functions, are the most commonly used methods to tackle SR problems. An alternative mathematical programming approach, proposed in the last decade, is to express the optimal symbolic expression as the solution of a system of nonlinear equations over continuous and discrete variables that minimizes a certain objective, and to solve this system via a global solver for mixed-integer nonlinear programming problems. Algorithms based on the latter approach are often very slow. We propose a hybrid algorithm that combines mixed-integer nonlinear optimization with explicit enumeration and incorporates constraints from dimensional analysis. We show that our algorithm is competitive, for some synthetic data sets, with a state-of-the-art SR software and a recent physics-inspired method called AI Feynman.