arXiv subjects

Junwen Bai

Publications and source records attributed to Junwen Bai.

22 records · Page 2Linked to original sources

arXiv2019

SWALP : Stochastic Weight Averaging in Low-Precision Training

Low precision operations can provide scalability, memory savings, portability, and energy efficiency. This paper proposes SWALP, an approach to low precision training that averages low-precision SGD iterates with a modified learning rate schedule. SWALP is easy to implement and can match the performance of full-precision SGD even with all numbers quantized down to 8 bits, including the gradient accumulators. Additionally, we show that SWALP converges arbitrarily close to the optimal solution for quadratic objectives, and to a noise ball asymptotically smaller than low precision SGD in strongly convex settings.

cs.LG↗

arXiv2018

End-to-End Refinement Guided by Pre-trained Prototypical Classifier

Many real-world tasks involve identifying patterns from data satisfying background or prior knowledge. In domains like materials discovery, due to the flaws and biases in raw experimental data, the identification of X-ray diffraction patterns (XRD) often requires a huge amount of manual work in finding refined phases that are similar to the ideal theoretical ones. Automatically refining the raw XRDs utilizing the simulated theoretical data is thus desirable. We propose imitation refinement, a novel approach to refine imperfect input patterns, guided by a pre-trained classifier incorporating prior knowledge from simulated theoretical data, such that the refined patterns imitate the ideal data. The classifier is trained on the ideal simulated data to classify patterns and learns an embedding space where each class is represented by a prototype. The refiner learns to refine the imperfect patterns with small modifications, such that their embeddings are closer to the corresponding prototypes. We show that the refiner can be trained in both supervised and unsupervised fashions. We further illustrate the effectiveness of the proposed approach both qualitatively and quantitatively in a digit refinement task and an X-ray diffraction pattern refinement task in materials discovery.

cs.CV↗

arXiv2016

Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery

High-Throughput materials discovery involves the rapid synthesis, measurement, and characterization of many different but structurally-related materials. A key problem in materials discovery, the phase map identification problem, involves the determination of the crystal phase diagram from the materials' composition and structural characterization data. We present Phase-Mapper, a novel AI platform to solve the phase map identification problem that allows humans to interact with both the data and products of AI algorithms, including the incorporation of human feedback to constrain or initialize solutions. Phase-Mapper affords incorporation of any spectral demixing algorithm, including our novel solver, AgileFD, which is based on a convolutive non-negative matrix factorization algorithm. AgileFD can incorporate constraints to capture the physics of the materials as well as human feedback. We compare three solver variants with previously proposed methods in a large-scale experiment involving 20 synthetic systems, demonstrating the efficacy of imposing physical constrains using AgileFD. Phase-Mapper has also been used by materials scientists to solve a wide variety of phase diagrams, including the previously unsolved Nb-Mn-V oxide system, which is provided here as an illustrative example.

cs.AI↗

arXiv2016

Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System

Rapid construction of phase diagrams is a central tenet of combinatorial materials science with accelerated materials discovery efforts often hampered by challenges in interpreting combinatorial x-ray diffraction datasets, which we address by developing AgileFD, an artificial intelligence algorithm that enables rapid phase mapping from a combinatorial library of x-ray diffraction patterns. AgileFD models alloying-based peak shifting through a novel expansion of convolutional nonnegative matrix factorization, which not only improves the identification of constituent phases but also maps their concentration and lattice parameter as a function of composition. By incorporating Gibbs phase rule into the algorithm, physically meaningful phase maps are obtained with unsupervised operation, and more refined solutions are attained by injecting expert knowledge of the system. The algorithm is demonstrated through investigation of the V-Mn-Nb oxide system where decomposition of eight oxide phases, including two with substantial alloying, provides the first phase map for this pseudo-ternary system. This phase map enables interpretation of high-throughput band gap data, leading to the discovery of new solar light absorbers and the alloying-based tuning of the direct-allowed band-gap energy of MnV2O6. The open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.

cond-mat.mtrl-sci↗