Developed accurate empirical potentials for Si:H nanowires using multi-fidelity Gaussian process.
problem Accurate modeling of Si:H nanowires using fast but inaccurate empirical potentials and slow but accurate first-principle calculations.
method Employed multi-fidelity Gaussian process regression to integrate low-fidelity empirical potential data with high-fidelity first-principle calculations.
result Demonstrated the accuracy of developed empirical potentials for Si:H nanowires.
A neural network derived from first principles using MaxEnt.
problem Developing a neural network from first principles.
method Derived a neural network using the principle of Maximum Entropy, with linear dimension-reducing transformations and conditional mean estimators.
result Unified theoretical justification for activation functions like sigmoid, softplus, and relu.
ShotgunCSP predicts crystal structures using machine learning, achieving high accuracy with minimal computation.
problem Predicting stable or metastable crystal structures of large systems.
method Noniterative screening using transfer learning and generative models.
result ShotgunCSP achieves 93.3% accuracy in benchmark tests with 90 different crystal structures.
New method calculates Shapley values for uncertain functions.
problem Uncertain value functions in explainable machine learning.
method Definition of Shapley values using probability theory.
result Shapley values can be applied to uncertain functions.
A function of several variables is called holonomic if, roughly speaking, it is determined from finitely many of its values via finitely many linear recursion relations with polynomial coefficients. Zeilberger was the first to notice that the abstract notion of holonomicity can be applied to verify, in a systematic and…
This is the author's Master's thesis written under the supervision of Dr. Gregor Weingart at the National Autonomous University of Mexico. The purpose of this study is to rewrite differential supergeometry in terms of classical differential geometry. This rewriting from "first principles" has two main motivations: 1 av…
It is shown how the generating functional method of De Dominicis can be used to solve the dynamics of the original version of the minority game (MG), in which agents observe real as opposed to fake market histories. Here one again finds exact closed equations for correlation and response functions, but now these are de…
Distances are fundamental primitives whose choice significantly impacts the performances of algorithms in machine learning and signal processing. However selecting the most appropriate distance for a given task is an endeavor. Instead of testing one by one the entries of an ever-expanding dictionary of {\em ad hoc} dis…
Recent studies have shown that the aggregated dynamic flexibility of an ensemble of thermostatic loads can be modeled in the form of a virtual battery. The existing methods for computing the virtual battery parameters require the knowledge of the first-principle models and parameter values of the loads in the ensemble.…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify order-disorder transitions through efficient simulation and modeling of thermodynamics. I…
Paper proposes hybrid machine learning for tuning first principles models in engineering systems.
problem Inaccurate first principles models in process engineering due to changing conditions.
method Hybrid machine learning framework using Bayesian Neural Networks.
result Uncertainty estimates improve operation decisions in multiphase flow modeling.
We introduce jet topics: a framework to identify underlying classes of jets from collider data. Because of a close mathematical relationship between distributions of observables in jets and emergent themes in sets of documents, we can apply recent techniques in "topic modeling" to extract jet topics from data with mini…
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network to build 2D compounds and layered structures atom by atom. The algorithm takes …
Maximum likelihood learning with exponential families leads to moment-matching of the sufficient statistics, a classic result. This can be generalized to conditional exponential families and/or when there are hidden data. This document gives a first-principles explanation of these generalized moment-matching conditions…
Paper derives constraints for Bayesian Knowledge Tracing parameters.
problem Issues with EM algorithm in BKT parameter estimation.
method From first principles, derives constraints on BKT parameter space.
result Novel algorithm respects derived constraints for parameter estimation.
Using piezoelectric impedance/admittance sensing for structural health monitoring is promising, owing to the simplicity in circuitry design as well as the high-frequency interrogation capability. The actual identification of fault location and severity using impedance/admittance measurements, nevertheless, remains to b…
This dissertation improves classical compression techniques using deep learning.
problem Efficient storage and transmission of data in consumer and embedded applications.
method Leveraging deep learning to improve compression fidelity of classical algorithms.
result Improved compression ratios and visual quality using deep learning.
We introduce a stacking version of the Monte Carlo algorithm in the context of option pricing. Introduced recently for aeronautic computations, this simple technique, in the spirit of current machine learning ideas, learns control variates by approximating Monte Carlo draws with some specified function. We describe the…
Set-functions appear in many areas of computer science and applied mathematics, such as machine learning, computer vision, operations research or electrical networks. Among these set-functions, submodular functions play an important role, similar to convex functions on vector spaces. In this tutorial, the theory of sub…
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materials.
problem Predicting magnetic ground states, moments, and anisotropy in two-dimensional magnets.
method Introduce the symmetry-electronic fingerprint (SEF), a physically interpretable representation that encodes crystallographic symmetry operations, Wyckoff-site geometry, and site-resolved electronic structure.
result SEF-trained models accurately classify magnetic ordering and regress moments alongside anisotropy energies.
Despite the phenomenal success of deep learning in recent years, there remains a gap in understanding the fundamental mechanics of neural nets. More research is focussed on handcrafting complex and larger networks, and the design decisions are often ad-hoc and based on intuition. Some recent research has aimed to demys…
Derives FACT, an alternative to NFA for neural networks, explaining feature learning.
problem Understanding how neural networks learn representations.
method First-principles approach using first-order optimality conditions.
result FACT explains why NFA holds and provides a principled alternative.
Differential ML combines AAD with ML for fast, accurate financial derivatives pricing and risk management.
problem Computational bottlenecks in financial derivatives risk management.
method Novel algorithms using automatic adjoint differentiation (AAD) for training fast, accurate approximations in real-time.
result Convergence guarantees for fast, accurate pricing and risk approximations for arbitrary derivatives instruments.
We extend to a scheme-theoretic context the notion of a combinatorial differential form, due to A.Kock in the framework of synthetic differential geometry. We show that group-valued combinatorial forms on a scheme may be identified, under very general hypotheses, with traditional Lie algebra-valued differential forms, …
Graph neural networks predict solid-state NMR parameters from atomic structures.
problem Efficiently predicting NMR parameters from atomic structures for complex materials.
method Graph neural networks applied to tensor quantities for anisotropic magnetic shielding and electric field gradient.
result Improved accuracy in predicting NMR properties from diverse and complex materials.
We show here that the Nielsen core of the bumping set of the domain of discontinuity of a Kleinian group Γ is the boundary of the characteristic submanifold of the associated 3-manifold with boundary. Some examples of interesting characteristic submanifolds are given. We also give a construction of the characteristic…
We reexamine from first principles the classical Goldberg-Sachs theorem from General Relativity. We cast it into the form valid for complex metrics, as well as real metrics of any signature. We obtain the sharpest conditions on the derivatives of the curvature that are sufficient for the implication (integrability of a…
Independent component analysis (ICA) has become a standard data analysis technique applied to an array of problems in signal processing and machine learning. This tutorial provides an introduction to ICA based on linear algebra formulating an intuition for ICA from first principles. The goal of this tutorial is to prov…
We propose a novel data-dependent structured gradient regularizer to increase the robustness of neural networks vis-a-vis adversarial perturbations. Our regularizer can be derived as a controlled approximation from first principles, leveraging the fundamental link between training with noise and regularization. It adds…
We revisit the task of learning a Euclidean metric from data. We approach this problem from first principles and formulate it as a surprisingly simple optimization problem. Indeed, our formulation even admits a closed form solution. This solution possesses several very attractive properties: (i) an innate geometric app…
This work uses statistical mechanics to explain AI learning.
problem Understanding the statistical principles behind AI learning.
method Starting from sample concentration behaviors, the study applies statistical mechanics principles to AI and machine learning.
result Exponential families and statistical quantities are key in AI and machine learning.
An elementary introduction to Khovanov construction of superpolynomials. Despite its technical complexity, this method remains the only source of a definition of superpolynomials from the first principles and therefore is important for development and testing of alternative approaches. In this first part of the review …
This article is concerned with learning and stochastic control in physical systems which contain unknown input signals. These unknown signals are modeled as Gaussian processes (GP) with certain parametrized covariance structures. The resulting latent force models (LFMs) can be seen as hybrid models that contain a first…
Theory explains how deep nets learn features from data.
problem Understanding how deep neural networks learn features from data.
method Developed a noise-nonlinearity phase diagram and a mechanical theory.
result Links feature learning across layers to generalization.
Many proteoforms - arising from alternative splicing, post-translational modifications (PTMs), or paralogous genes - have distinct biological functions, such as histone PTM proteoforms. However, their quantification by existing bottom-up mass-spectrometry (MS) methods is undermined by peptide-specific biases. To avoid …
Novel symmetry found in nanocarbons' discrete principal curvature structure.
problem Identifying novel symmetries in nanocarbons' geometric structures.
method First-principles calculations and discrete geometry analysis.
result Discovery of a novel symmetry (pre-constant discrete principal curvature) in nanocarbons.
High-precision machine learning reduces particle physics simulations by orders of magnitude.
problem Reducing computational burden in particle physics simulations.
method Developed optimal training strategies and tuned machine learning regressors, including Deep Neural Networks with skip connections and boosted decision trees.
result Significantly reduced computational time by factors of 10^3 to 10^6 over first-principles simulations.
This monograph aims at providing an introduction to key concepts, algorithms, and theoretical results in machine learning. The treatment concentrates on probabilistic models for supervised and unsupervised learning problems. It introduces fundamental concepts and algorithms by building on first principles, while also e…
We propose a new attribution method for neural networks developed using first principles of causality (to the best of our knowledge, the first such). The neural network architecture is viewed as a Structural Causal Model, and a methodology to compute the causal effect of each feature on the output is presented. With re…
Develops an analytic theory for quantum imaginary time evolution.
problem Lack of a first-principle understanding of quantum imaginary time evolution.
method Interprets QITE as a form of VQA trained with QNGD and connects it to the geometric geodesic distance in the quantum Fisher information metric.
result QITE converges faster than vanilla gradient descent-based VQAs, though the advantage is suppressed by Hilbert space dimensionality.
We propose Generative Predecessor Models for Imitation Learning (GPRIL), a novel imitation learning algorithm that matches the state-action distribution to the distribution observed in expert demonstrations, using generative models to reason probabilistically about alternative histories of demonstrated states. We show …
This paper develops a novel methodology for using symbolic knowledge in deep learning. From first principles, we derive a semantic loss function that bridges between neural output vectors and logical constraints. This loss function captures how close the neural network is to satisfying the constraints on its output. An…
We develop semistrict higher gauge theory from first principles. In particular, we describe the differential Deligne cohomology underlying semistrict principal 2-bundles with connective structures. Principal 2-bundles are obtained in terms of weak 2-functors from the Cech groupoid to weak Lie 2-groups. As is demonstrat…
We construct from first principles the operator 'A-hat' that annihilates the partition functions (or wavefunctions) of three-dimensional Chern-Simons theory with gauge groups SU(2), SL(2,R), or SL(2,C) on a knot complement M. The operator 'A-hat' is a quantization of the knot complement's classical A-polynomial A(l,m).…
New ranking system balances fairness and user utility.
problem Achieving group fairness in ranking systems.
method Formulated a minimax game between a ranking player and an adversary.
result Better utility for highly fair rankings.
Developing classification methods with high accuracy that also avoid unfair treatment of different groups has become increasingly important for data-driven decision making in social applications. Many existing methods enforce fairness constraints on a selected classifier (e.g., logistic regression) by directly forming …
Many complex systems exhibit extreme events far more often than expected for a normal distribution. This work examines how self-similar bursts of activity across several orders of magnitude can emerge from first principles in systems that adapt to information. Surprising connections are found between two apparently unr…
In this paper, we introduce the first principled adaptive-sampling procedure for learning a convex function in the L∞ norm, a problem that arises often in the behavioral and social sciences. We present a function-specific measure of complexity and use it to prove that, for each convex function f⋆, our …