Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our work introduces the Implicit Delta Learning (IDLe) method, which reduces the need for high-fidelity QM data by leveraging cheaper semi-empirical QM computations without compromising NNP accuracy or inference cost. IDLe employs an end-to-end multi-task architecture with fidelity-specific heads that decode energies based on a shared latent representation of the input atomistic system. In various settings, IDLe achieves the same accuracy as single high-fidelity baselines while using up to 50x less high-fidelity data. This result could significantly reduce data generation cost and consequently enhance accuracy and generalization, and expand chemical coverage for NNPs, advancing MD simulations for material science and drug discovery. Additionally, we provide a novel set of 11 million semi-empirical QM calculations to support future multi-fidelity NNP modeling.

Transfer learning is an emerging and popular paradigm for utilizing existing knowledge from previous learning tasks to improve the performance of new ones. In this paper, we propose a novel concept of transfer risk and and analyze its properties to evaluate transferability of transfer learning. We apply transfer learning techniques and this concept of transfer risk to stock return prediction and portfolio optimization problems. Numerical results demonstrate a strong correlation between transfer risk and overall transfer learning performance, where transfer risk provides a computationally efficient way to identify appropriate source tasks in transfer learning, including cross-continent, cross-sector, and cross-frequency transfer for portfolio optimization.

Machine Learning (ML) is of increasing interest for modeling parametric effects in manufacturing processes. But this approach is limited to established processes for which a deep physics-based understanding has been developed over time, since state-of-the-art approaches focus on reducing the experimental and/or computational costs of generating the training data but ignore the inherent and significant cost of developing qualitatively accurate physics-based models for new processes . This paper proposes a transfer learning based approach to address this issue, in which a ML model is trained on a large amount of computationally inexpensive data from a physics-based process model (source) and then fine-tuned on a smaller amount of costly experimental data (target). The novelty lies in pushing the boundaries of the qualitative accuracy demanded of the source model, which is assumed to be high in the literature, and is the root of the high model development cost. Our approach is evaluated for modeling the printed line width in Fused Filament Fabrication. Despite extreme functional and quantitative inaccuracies in the source our approach reduces the model development cost by years, experimental cost by 56-76%, computational cost by orders of magnitude, and prediction error by 16-24%.

I'm a doormat when it comes to peer pressure. Those were obviously terrible decisions for someone afraid of heights, and each ended with "I really should've known better." But it illustrates a point: it's obvious that our decisions don't solely come from our own experiences. From what career you choose to what sandwich you want for lunch, we care about what our friends, families, and complete strangers think--otherwise, Yelp wouldn't exist. In academic speak, observing and learning from other people is called "social influence," a term that's obviously crossed into pop culture lexicon.

The proposed algorithms are based on the XGBoost algorithm, which is known as one of the most powerful algorithms in the machine learning literature. Our main idea is to model the conditional mean of clinical outcome or the decision rule via additive regression trees, and use the boosting technique to estimate each single tree iteratively. Our approaches overcome the challenge of correct model specification, which is required in current parametric methods. The major contribution of our proposed algorithms is providing efficient and accurate estimation of the highly nonlinear and complex optimal individualized treatment rules that often arise in practice. Finally, we illustrate the superior performance of our algorithms by extensive simulation studies and conclude with an application to the real data from a diabetes Phase III trial. 1 Introduction Precision medicine, as an emerging medical approach for disease treatment and prevention, has received more and more attention among government, healthcare industry and academia in recent years. It is a well-known fact that there exists a significant heterogeneity for patients in response to treatments. For example, as demonstrated in [9], for patients who are infected with human immunodeficiency virus and tuberculosis, their optimal timing of antiretroviral therapy (ART) varies significantly.

We propose a new method for detecting changes in Markov network structure between two sets of samples. Instead of naively fitting two Markov network models separately to the two data sets and figuring out their difference, we \emph{directly} learn the network structure change by estimating the ratio of Markov network models. This density-ratio formulation naturally allows us to introduce sparsity in the network structure change, which highly contributes to enhancing interpretability. Furthermore, computation of the normalization term, which is a critical bottleneck of the naive approach, can be remarkably mitigated. We also give the dual formulation of the optimization problem, which further reduces the computation cost for large-scale Markov networks. Through experiments, we demonstrate the usefulness of our method.