Fast, accurate, and transferable many-body interatomic potentials by symbolic regression

The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop fast and accurate interatomic potential models, but it remains a challenge to develop models that generalize well and are fast enough to be used at extreme time and length scales. To address this challenge, we have developed a machine learning algorithm based on symbolic regression in the form of genetic programming that is capable of discovering accurate, computationally efficient manybody potential models. The key to our approach is to explore a hypothesis space of models based on fundamental physical principles and select models within this hypothesis space based on their accuracy, speed, and simplicity. The focus on simplicity reduces the risk of overfitting the training data and increases the chances of discovering a model that generalizes well. Our algorithm was validated by rediscovering an exact Lennard-Jones potential and a Sutton Chen embedded atom method potential from training data generated using these models. By using training data generated from density functional theory calculations, we found potential models for elemental copper that are simple, as fast as embedded atom models, and capable of accurately predicting properties outside of their training set. Our approach requires relatively small sets of training data, making it possible to generate training data using highly accurate methods at a reasonable computational cost. We present our approach, the forms of the discovered models, and assessments of their transferability, accuracy and speed

Adaptive Investment Strategies For Periodic Environments

In this paper, we present an adaptive investment strategy for environments with periodic returns on investment. In our approach, we consider an investment model where the agent decides at every time step the proportion of wealth to invest in a risky asset, keeping the rest of the budget in a risk-free asset. Every investment is evaluated in the market via a stylized return on investment function (RoI), which is modeled by a stochastic process with unknown periodicities and levels of noise. For comparison reasons, we present two reference strategies which represent the case of agents with zero-knowledge and complete-knowledge of the dynamics of the returns. We consider also an investment strategy based on technical analysis to forecast the next return by fitting a trend line to previous received returns. To account for the performance of the different strategies, we perform some computer experiments to calculate the average budget that can be obtained with them over a certain number of time steps. To assure for fair comparisons, we first tune the parameters of each strategy. Afterwards, we compare the performance of these strategies for RoIs with different periodicities and levels of noise.Comment: Paper submitted to Advances in Complex Systems (November, 2007) 22 pages, 9 figure

Combating catastrophic forgetting with developmental compression

Generally intelligent agents exhibit successful behavior across problems in several settings. Endemic in approaches to realize such intelligence in machines is catastrophic forgetting: sequential learning corrupts knowledge obtained earlier in the sequence, or tasks antagonistically compete for system resources. Methods for obviating catastrophic forgetting have sought to identify and preserve features of the system necessary to solve one problem when learning to solve another, or to enforce modularity such that minimally overlapping sub-functions contain task specific knowledge. While successful, both approaches scale poorly because they require larger architectures as the number of training instances grows, causing different parts of the system to specialize for separate subsets of the data. Here we present a method for addressing catastrophic forgetting called developmental compression. It exploits the mild impacts of developmental mutations to lessen adverse changes to previously-evolved capabilities and `compresses' specialized neural networks into a generalized one. In the absence of domain knowledge, developmental compression produces systems that avoid overt specialization, alleviating the need to engineer a bespoke system for every task permutation and suggesting better scalability than existing approaches. We validate this method on a robot control problem and hope to extend this approach to other machine learning domains in the future

Model Exploration Using OpenMOLE - a workflow engine for large scale distributed design of experiments and parameter tuning

OpenMOLE is a scientific workflow engine with a strong emphasis on workload distribution. Workflows are designed using a high level Domain Specific Language (DSL) built on top of Scala. It exposes natural parallelism constructs to easily delegate the workload resulting from a workflow to a wide range of distributed computing environments. In this work, we briefly expose the strong assets of OpenMOLE and demonstrate its efficiency at exploring the parameter set of an agent simulation model. We perform a multi-objective optimisation on this model using computationally expensive Genetic Algorithms (GA). OpenMOLE hides the complexity of designing such an experiment thanks to its DSL, and transparently distributes the optimisation process. The example shows how an initialisation of the GA with a population of 200,000 individuals can be evaluated in one hour on the European Grid Infrastructure.Comment: IEEE High Performance Computing and Simulation conference 2015, Jun 2015, Amsterdam, Netherland

"Going back to our roots": second generation biocomputing

Researchers in the field of biocomputing have, for many years, successfully "harvested and exploited" the natural world for inspiration in developing systems that are robust, adaptable and capable of generating novel and even "creative" solutions to human-defined problems. However, in this position paper we argue that the time has now come for a reassessment of how we exploit biology to generate new computational systems. Previous solutions (the "first generation" of biocomputing techniques), whilst reasonably effective, are crude analogues of actual biological systems. We believe that a new, inherently inter-disciplinary approach is needed for the development of the emerging "second generation" of bio-inspired methods. This new modus operandi will require much closer interaction between the engineering and life sciences communities, as well as a bidirectional flow of concepts, applications and expertise. We support our argument by examining, in this new light, three existing areas of biocomputing (genetic programming, artificial immune systems and evolvable hardware), as well as an emerging area (natural genetic engineering) which may provide useful pointers as to the way forward.Comment: Submitted to the International Journal of Unconventional Computin