Learning to Predict Combinatorial Structures

The major challenge in designing a discriminative learning algorithm for predicting structured data is to address the computational issues arising from the exponential size of the output space. Existing algorithms make different assumptions to ensure efficient, polynomial time estimation of model parameters. For several combinatorial structures, including cycles, partially ordered sets, permutations and other graph classes, these assumptions do not hold. In this thesis, we address the problem of designing learning algorithms for predicting combinatorial structures by introducing two new assumptions: (i) The first assumption is that a particular counting problem can be solved efficiently. The consequence is a generalisation of the classical ridge regression for structured prediction. (ii) The second assumption is that a particular sampling problem can be solved efficiently. The consequence is a new technique for designing and analysing probabilistic structured prediction models. These results can be applied to solve several complex learning problems including but not limited to multi-label classification, multi-category hierarchical classification, and label ranking.Comment: PhD thesis, Department of Computer Science, University of Bonn (submitted, December 2009

Training neural networks to encode symbols enables combinatorial generalization

Combinatorial generalization - the ability to understand and produce novel combinations of already familiar elements - is considered to be a core capacity of the human mind and a major challenge to neural network models. A significant body of research suggests that conventional neural networks can't solve this problem unless they are endowed with mechanisms specifically engineered for the purpose of representing symbols. In this paper we introduce a novel way of representing symbolic structures in connectionist terms - the vectors approach to representing symbols (VARS), which allows training standard neural architectures to encode symbolic knowledge explicitly at their output layers. In two simulations, we show that neural networks not only can learn to produce VARS representations, but in doing so they achieve combinatorial generalization in their symbolic and non-symbolic output. This adds to other recent work that has shown improved combinatorial generalization under specific training conditions, and raises the question of whether specific mechanisms or training routines are needed to support symbolic processing

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both molecules and crystals. We demonstrate that the MEGNet models outperform prior ML models such as the SchNet in 11 out of 13 properties of the QM9 molecule data set. Similarly, we show that MEGNet models trained on $\sim 60,000$ crystals in the Materials Project substantially outperform prior ML models in the prediction of the formation energies, band gaps and elastic moduli of crystals, achieving better than DFT accuracy over a much larger data set. We present two new strategies to address data limitations common in materials science and chemistry. First, we demonstrate a physically-intuitive approach to unify four separate molecular MEGNet models for the internal energy at 0 K and room temperature, enthalpy and Gibbs free energy into a single free energy MEGNet model by incorporating the temperature, pressure and entropy as global state inputs. Second, we show that the learned element embeddings in MEGNet models encode periodic chemical trends and can be transfer-learned from a property model trained on a larger data set (formation energies) to improve property models with smaller amounts of data (band gaps and elastic moduli)