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A simple approach to rotationally invariant machine learning of a vector quantity.

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Abstract
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Unlike with the energy, which is a scalar property, machine learning (ML) prediction of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. For the energy gradients needed in molecular dynamics (MD), this symmetry is automatically fulfilled when taking analytic derivative of the energy, which is a scalar invariant (using properly invariant molecular descriptors). However, if the properties cannot be obtained by differentiation, other appropriate methods should be applied to retain the covariance. Several approaches have been suggested to properly treat this issue. For nonadiabatic couplings and polarizabilities, for example, it was possible to construct virtual quantities from which the above tensorial properties are obtained by differentiation and thus guarantee the covariance. Another possible solution is to build the rotational equivariance into the design of a neural network employed in the model. Here, we propose a simpler alternative technique, which does not require construction of auxiliary properties or application of special equivariant ML techniques. We suggest a three-step approach, using the molecular tensor of inertia. In the first step, the molecule is rotated using the eigenvectors of this tensor to its principal axes. In the second step, the ML procedure predicts the vector property relative to this orientation, based on a training set where all vector properties were in this same coordinate system. As the third step, it remains to transform the ML estimate of the vector property back to the original orientation. This rotate-predict-rotate (RPR) procedure should thus guarantee proper covariance of a vector property and is trivially extensible also to tensors such as polarizability. The RPR procedure has an advantage that the accurate models can be trained very fast for thousands of molecular configurations, which might be beneficial where many training sets are required (e.g., in active learning). We have implemented the RPR technique, using the MLatom and Newton-X programs for ML and MD, and performed its assessment on the dipole moment along MD trajectories of 1,2-dichloroethane.

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  • Cite Count Icon 149
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Petuum
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  • Eric P Xing + 9 more

How can one build a distributed framework that allows efficient deployment of a wide spectrum of modern advanced machine learning (ML) programs for industrial-scale problems using Big Models (100s of billions of parameters) on Big Data (terabytes or petabytes)- Contemporary parallelization strategies employ fine-grained operations and scheduling beyond the classic bulk-synchronous processing paradigm popularized by MapReduce, or even specialized operators relying on graphical representations of ML programs. The variety of approaches tends to pull systems and algorithms design in different directions, and it remains difficult to find a universal platform applicable to a wide range of different ML programs at scale. We propose a general-purpose framework that systematically addresses data- and model-parallel challenges in large-scale ML, by leveraging several fundamental properties underlying ML programs that make them different from conventional operation-centric programs: error tolerance, dynamic structure, and nonuniform convergence; all stem from the optimization-centric nature shared in ML programs' mathematical definitions, and the iterative-convergent behavior of their algorithmic solutions. These properties present unique opportunities for an integrative system design, built on bounded-latency network synchronization and dynamic load-balancing scheduling, which is efficient, programmable, and enjoys provable correctness guarantees. We demonstrate how such a design in light of ML-first principles leads to significant performance improvements versus well-known implementations of several ML programs, allowing them to run in much less time and at considerably larger model sizes, on modestly-sized computer clusters.

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  • Research Article
  • Cite Count Icon 15
  • 10.2196/19200
Use of a Machine Learning Program to Correctly Triage Incoming Text Messaging Replies From a Cardiovascular Text–Based Secondary Prevention Program: Feasibility Study
  • Jun 16, 2020
  • JMIR mHealth and uHealth
  • Nicole Lowres + 4 more

BackgroundSMS text messaging programs are increasingly being used for secondary prevention, and have been shown to be effective in a number of health conditions including cardiovascular disease. SMS text messaging programs have the potential to increase the reach of an intervention, at a reduced cost, to larger numbers of people who may not access traditional programs. However, patients regularly reply to the SMS text messages, leading to additional staffing requirements to monitor and moderate the patients’ SMS text messaging replies. This additional staff requirement directly impacts the cost-effectiveness and scalability of SMS text messaging interventions.ObjectiveThis study aimed to test the feasibility and accuracy of developing a machine learning (ML) program to triage SMS text messaging replies (ie, identify which SMS text messaging replies require a health professional review).MethodsSMS text messaging replies received from 2 clinical trials were manually coded (1) into “Is staff review required?” (binary response of yes/no); and then (2) into 12 general categories. Five ML models (Naïve Bayes, OneVsRest, Random Forest Decision Trees, Gradient Boosted Trees, and Multilayer Perceptron) and an ensemble model were tested. For each model run, data were randomly allocated into training set (2183/3118, 70.01%) and test set (935/3118, 29.98%). Accuracy for the yes/no classification was calculated using area under the receiver operating characteristics curve (AUC), false positives, and false negatives. Accuracy for classification into 12 categories was compared using multiclass classification evaluators.ResultsA manual review of 3118 SMS text messaging replies showed that 22.00% (686/3118) required staff review. For determining need for staff review, the Multilayer Perceptron model had highest accuracy (AUC 0.86; 4.85% false negatives; and 4.63% false positives); with addition of heuristics (specified keywords) fewer false negatives were identified (3.19%), with small increase in false positives (7.66%) and AUC 0.79. Application of this model would result in 26.7% of SMS text messaging replies requiring review (true + false positives). The ensemble model produced the lowest false negatives (1.43%) at the expense of higher false positives (16.19%). OneVsRest was the most accurate (72.3%) for the 12-category classification.ConclusionsThe ML program has high sensitivity for identifying the SMS text messaging replies requiring staff input; however, future research is required to validate the models against larger data sets. Incorporation of an ML program to review SMS text messaging replies could significantly reduce staff workload, as staff would not have to review all incoming SMS text messages. This could lead to substantial improvements in cost-effectiveness, scalability, and capacity of SMS text messaging–based interventions.

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P571Accuracy of a machine learning program to correctly triage incoming SMS text replies from a successful cardiovascular SMS-based secondary prevention program
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