Matching Models Across Abstraction Levels with Gaussian Processes

Biological systems are often modelled at different levels of abstraction depending on the particular aims/resources of a study. Such different models often provide qualitatively concordant predictions over specific parametrisations, but it is generally unclear whether model predictions are quantitatively in agreement, and whether such agreement holds for different parametrisations. Here we present a generally applicable statistical machine learning methodology to automatically reconcile the predictions of different models across abstraction levels. Our approach is based on defining a correction map, a random function which modifies the output of a model in order to match the statistics of the output of a different model of the same system. We use two biological examples to give a proof-of-principle demonstration of the methodology, and discuss its advantages and potential further applications.Comment: LNCS forma

Automated transition state theory calculations for high-throughput kinetics

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.Comment: 29 pages, 8 figure

Learning a Hierarchical Latent-Variable Model of 3D Shapes

We propose the Variational Shape Learner (VSL), a generative model that learns the underlying structure of voxelized 3D shapes in an unsupervised fashion. Through the use of skip-connections, our model can successfully learn and infer a latent, hierarchical representation of objects. Furthermore, realistic 3D objects can be easily generated by sampling the VSL's latent probabilistic manifold. We show that our generative model can be trained end-to-end from 2D images to perform single image 3D model retrieval. Experiments show, both quantitatively and qualitatively, the improved generalization of our proposed model over a range of tasks, performing better or comparable to various state-of-the-art alternatives.Comment: Accepted as oral presentation at International Conference on 3D Vision (3DV), 201

Representation Learning: A Review and New Perspectives

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning

Adaptive Resonance Theory

SyNAPSE program of the Defense Advanced Projects Research Agency (Hewlett-Packard Company, subcontract under DARPA prime contract HR0011-09-3-0001, and HRL Laboratories LLC, subcontract #801881-BS under DARPA prime contract HR0011-09-C-0001); CELEST, an NSF Science of Learning Center (SBE-0354378