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Alexander L. Gaunt

10 accepted papers

2024

Generative Hierarchical Materials Search

NeurIPS 2024poster

Generative models trained at scale can now produce novel text, video, and more recently, scientific data such as crystal structures. The ultimate goal for materials discovery, however, goes beyond generation: we desire a fully automated system that proposes, generates, and verifies crystal structure…

Cited by 5SourcePDFScholar
2022

Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond

ICLR 2022poster

In this paper we show that simple noisy regularisation can be an effective way to address oversmoothing. We first argue that regularisers ad-dressing oversmoothing should both penalise node latent similarity and encourage meaningful node representations. From this observation we derive “Noisy Nodes”…

Cited by 147SourcePDFScholar
2019

Deterministic Variational Inference for Robust Bayesian Neural Networks

ICLR 2019oral

Bayesian neural networks (BNNs) hold great promise as a flexible and principled solution to deal with uncertainty when learning from finite data. Among approaches to realize probabilistic inference in deep neural networks, variational Bayes (VB) is theoretically grounded, generally applicable, and c…

2019

Generative Code Modeling with Graphs

ICLR 2019poster

Generative models forsource code are an interesting structured prediction problem, requiring to reason about both hard syntactic and semantic constraints as well as about natural, likely programs. We present a novel model for this problem that uses a graph to represent the intermediate state of the…

2019

Learning to Represent Edits

ICLR 2019poster

We introduce the problem of learning distributed representations of edits. By combining a "neural editor" with an "edit encoder", our models learn to represent the salient information of an edit and can be used to apply edits to new inputs. We experiment on natural language and source code edit data…

2017

DeepCoder: Learning to Write Programs

ICLR 2017poster

We develop a first line of attack for solving programming competition-style problems from input-output examples using deep learning. The approach is to train a neural network to predict properties of the program that generated the outputs from the inputs. We use the neural network's predictions to a…

Cited by 752SourceScholar
2017

Differentiable Programs with Neural Libraries

ICML 2017poster

We develop a framework for combining differentiable programming languages with neural networks. Using this framework we create end-to-end trainable systems that learn to write interpretable algorithms with perceptual components. We explore the benefits of inductive biases for strong generalization a…

Cited by 75SourcePDFScholar