arXiv subjects

Chin-Wei Huang

Publications and source records attributed to Chin-Wei Huang.

At least 19 recordsLinked to original sources

arXiv2026

Accurate and scalable exchange-correlation with deep learning

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to approximate the unknown exchange-correlation (XC) functional. The traditional paradigm for improving accuracy has relied on increasingly elaborate hand-crafted functional forms. This approach has led to a longstanding trade-off between computational efficiency and accuracy, which remains insufficient for reliable predictive modelling of laboratory experiments. Here we introduce Skala, a deep learning-based XC functional that surpasses state-of-the-art hybrid functionals in accuracy across the main-group chemistry benchmark set GMTKN55 with an error of 2.8 kcal/mol, while retaining the lower computational cost characteristic of semi-local DFT. This demonstrated departure from the historical trade-off between accuracy and efficiency is enabled by learning non-local representations of electronic structure directly from data, bypassing the need for increasingly costly hand-engineered features. Leveraging an unprecedented volume of high-accuracy reference data from wavefunction-based methods, we establish that modern deep learning enables systematically improvable neural exchange-correlation models as training datasets expand, positioning first-principles simulations to become progressively more predictive.

physics.chem-ph↗

arXiv2026

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space

Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy remain limited in size or scope. This hinders the development of data-driven methods with predictive accuracy across the broad chemical space of closed-shell, neutral molecules. Here we present Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25, comprising 73,040 total atomization energies at the CCSD(T)/CBS level obtained with the W1-F12 thermochemical protocol. The dataset is constructed to exhaustively cover the chemical space of closed-shell, charge-neutral, covalently bound equilibrium molecular structures containing up to 5 non-hydrogen atoms drawn from elements up to argon and lacking significant multireference character. The dataset and its canonical train and validation splits are openly available on Zenodo in the QCSchema format under the CDLA Permissive 2.0 license. This first release of MSR-ACC enables data-driven approaches for developing predictive computational chemistry methods with unprecedented accuracy and scope.

physics.chem-ph↗

arXiv2025

Resilient and Reliable Cloud Network Control for Mission-Critical Latency-Sensitive Service Chains

The proliferation of mission-critical latency-sensitive services has intensified the demand for next-generation cloud-integrated networks to guarantee both reliable and resilient service delivery. While reliability imposes timely-throughput requirements, i.e., percentage of packets to be delivered within a prescribed per-packet deadline, resilience relates to the network's ability to swiftly recover timely-throughput performance following an outage event, such as node or link failures. While recent studies have increasingly focused on designing reliable network control policies, a comprehensive solution that combines reliable and resilient network control has yet to be fully explored. This paper formulates the multi-commodity least-cost resilient and reliable network control (MC-LC-ResRNC) problem as a stochastic control problem with long and short-term timely throughput constraints. We then present a solution through the Multi-Commodity Resilient and Reliable Cloud Network Control (MC-ResRCNC) algorithm and show through numerical experiments that it jointly ensures reliability under normal conditions and resilience upon network failure.

cs.NI↗

arXiv2024

LTCXNet: Advancing Chest X-Ray Analysis with Solutions for Long-Tailed Multi-Label Classification and Fairness Challenges

Chest X-rays (CXRs) often display various diseases with disparate class frequencies, leading to a long-tailed, multi-label data distribution. In response to this challenge, we explore the Pruned MIMIC-CXR-LT dataset, a curated collection derived from the MIMIC-CXR dataset, specifically designed to represent a long-tailed and multi-label data scenario. We introduce LTCXNet, a novel framework that integrates the ConvNeXt model, ML-Decoder, and strategic data augmentation, further enhanced by an ensemble approach. We demonstrate that LTCXNet improves the performance of CXR interpretation across all classes, especially enhancing detection in rarer classes like `Pneumoperitoneum' and `Pneumomediastinum' by 79\% and 48\%, respectively. Beyond performance metrics, our research extends into evaluating fairness, highlighting that some methods, while improving model accuracy, could inadvertently affect fairness across different demographic groups negatively. This work contributes to advancing the understanding and management of long-tailed, multi-label data distributions in medical imaging, paving the way for more equitable and effective diagnostic tools.

cs.CV↗

arXiv2024

MatterGen: a generative model for inorganic materials design

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

cond-mat.mtrl-sci↗

arXiv2023

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this work, we leverage connections between score-based generative models, force fields and molecular dynamics to learn a CG force field without requiring any force inputs during training. Specifically, we train a diffusion generative model on protein structures from molecular dynamics simulations, and we show that its score function approximates a force field that can directly be used to simulate CG molecular dynamics. While having a vastly simplified training setup compared to previous work, we demonstrate that our approach leads to improved performance across several small- to medium-sized protein simulations, reproducing the CG equilibrium distribution, and preserving dynamics of all-atom simulations such as protein folding events.

cs.LG↗

arXiv2023

Waveform Design for Optimal PSL Under Spectral and Unimodular Constraints via Alternating Minimization

In an active sensing system, waveforms with good auto-correlations are preferred for accurate parameter estimation. Furthermore, spectral compatibility is required to avoid mutual interference between devices as the electromagnetic environment becomes increasingly crowded. Waveforms should also be unimodular due to hardware limits. In this paper, a new approach to generating a unimodular sequence with an approximately optimal peak side-lobe level (PSL) in auto-correlation and adjustable stopband attenuation is proposed. The proposed method is based on alternating minimization (AM) and numerical results suggest that it outperforms existing methods in terms of PSL. We also develop a theoretical lower bound for the PSL minimization problem under spectral constraints and unimodular constraints, which can be used for the evaluation of the results in various works about this waveform design problem. It is observed in the numerical results that the PSL of the proposed algorithm is close to the derived lower bound.

eess.SP↗

arXiv2022

Riemannian Diffusion Models

Diffusion models are recent state-of-the-art methods for image generation and likelihood estimation. In this work, we generalize continuous-time diffusion models to arbitrary Riemannian manifolds and derive a variational framework for likelihood estimation. Computationally, we propose new methods for computing the Riemannian divergence which is needed in the likelihood estimation. Moreover, in generalizing the Euclidean case, we prove that maximizing this variational lower-bound is equivalent to Riemannian score matching. Empirically, we demonstrate the expressive power of Riemannian diffusion models on a wide spectrum of smooth manifolds, such as spheres, tori, hyperboloids, and orthogonal groups. Our proposed method achieves new state-of-the-art likelihoods on all benchmarks.

cs.LG↗

arXiv2021

A Variational Perspective on Diffusion-Based Generative Models and Score Matching

Discrete-time diffusion-based generative models and score matching methods have shown promising results in modeling high-dimensional image data. Recently, Song et al. (2021) show that diffusion processes that transform data into noise can be reversed via learning the score function, i.e. the gradient of the log-density of the perturbed data. They propose to plug the learned score function into an inverse formula to define a generative diffusion process. Despite the empirical success, a theoretical underpinning of this procedure is still lacking. In this work, we approach the (continuous-time) generative diffusion directly and derive a variational framework for likelihood estimation, which includes continuous-time normalizing flows as a special case, and can be seen as an infinitely deep variational autoencoder. Under this framework, we show that minimizing the score-matching loss is equivalent to maximizing a lower bound of the likelihood of the plug-in reverse SDE proposed by Song et al. (2021), bridging the theoretical gap.

cs.LG↗

arXiv2021

RealCause: Realistic Causal Inference Benchmarking

There are many different causal effect estimators in causal inference. However, it is unclear how to choose between these estimators because there is no ground-truth for causal effects. A commonly used option is to simulate synthetic data, where the ground-truth is known. However, the best causal estimators on synthetic data are unlikely to be the best causal estimators on real data. An ideal benchmark for causal estimators would both (a) yield ground-truth values of the causal effects and (b) be representative of real data. Using flexible generative models, we provide a benchmark that both yields ground-truth and is realistic. Using this benchmark, we evaluate over 1500 different causal estimators and provide evidence that it is rational to choose hyperparameters for causal estimators using predictive metrics.

cs.LG↗

arXiv2021

Convex Potential Flows: Universal Probability Distributions with Optimal Transport and Convex Optimization

Flow-based models are powerful tools for designing probabilistic models with tractable density. This paper introduces Convex Potential Flows (CP-Flow), a natural and efficient parameterization of invertible models inspired by the optimal transport (OT) theory. CP-Flows are the gradient map of a strongly convex neural potential function. The convexity implies invertibility and allows us to resort to convex optimization to solve the convex conjugate for efficient inversion. To enable maximum likelihood training, we derive a new gradient estimator of the log-determinant of the Jacobian, which involves solving an inverse-Hessian vector product using the conjugate gradient method. The gradient estimator has constant-memory cost, and can be made effectively unbiased by reducing the error tolerance level of the convex optimization routine. Theoretically, we prove that CP-Flows are universal density approximators and are optimal in the OT sense. Our empirical results show that CP-Flow performs competitively on standard benchmarks of density estimation and variational inference.

cs.LG↗

arXiv2020

A Benchmark of Medical Out of Distribution Detection

Motivation: Deep learning models deployed for use on medical tasks can be equipped with Out-of-Distribution Detection (OoDD) methods in order to avoid erroneous predictions. However it is unclear which OoDD method should be used in practice. Specific Problem: Systems trained for one particular domain of images cannot be expected to perform accurately on images of a different domain. These images should be flagged by an OoDD method prior to diagnosis. Our approach: This paper defines 3 categories of OoD examples and benchmarks popular OoDD methods in three domains of medical imaging: chest X-ray, fundus imaging, and histology slides. Results: Our experiments show that despite methods yielding good results on some categories of out-of-distribution samples, they fail to recognize images close to the training distribution. Conclusion: We find a simple binary classifier on the feature representation has the best accuracy and AUPRC on average. Users of diagnostic tools which employ these OoDD methods should still remain vigilant that images very close to the training distribution yet not in it could yield unexpected results.

cs.LG↗

arXiv2020

AR-DAE: Towards Unbiased Neural Entropy Gradient Estimation

Entropy is ubiquitous in machine learning, but it is in general intractable to compute the entropy of the distribution of an arbitrary continuous random variable. In this paper, we propose the amortized residual denoising autoencoder (AR-DAE) to approximate the gradient of the log density function, which can be used to estimate the gradient of entropy. Amortization allows us to significantly reduce the error of the gradient approximator by approaching asymptotic optimality of a regular DAE, in which case the estimation is in theory unbiased. We conduct theoretical and experimental analyses on the approximation error of the proposed method, as well as extensive studies on heuristics to ensure its robustness. Finally, using the proposed gradient approximator to estimate the gradient of entropy, we demonstrate state-of-the-art performance on density estimation with variational autoencoders and continuous control with soft actor-critic.

cs.LG↗

arXiv2020

Augmented Normalizing Flows: Bridging the Gap Between Generative Flows and Latent Variable Models

In this work, we propose a new family of generative flows on an augmented data space, with an aim to improve expressivity without drastically increasing the computational cost of sampling and evaluation of a lower bound on the likelihood. Theoretically, we prove the proposed flow can approximate a Hamiltonian ODE as a universal transport map. Empirically, we demonstrate state-of-the-art performance on standard benchmarks of flow-based generative modeling.

cs.LG↗

arXiv2020

Stochastic Neural Network with Kronecker Flow

Recent advances in variational inference enable the modelling of highly structured joint distributions, but are limited in their capacity to scale to the high-dimensional setting of stochastic neural networks. This limitation motivates a need for scalable parameterizations of the noise generation process, in a manner that adequately captures the dependencies among the various parameters. In this work, we address this need and present the Kronecker Flow, a generalization of the Kronecker product to invertible mappings designed for stochastic neural networks. We apply our method to variational Bayesian neural networks on predictive tasks, PAC-Bayes generalization bound estimation, and approximate Thompson sampling in contextual bandits. In all setups, our methods prove to be competitive with existing methods and better than the baselines.

cs.LG↗

arXiv2019

vGraph: A Generative Model for Joint Community Detection and Node Representation Learning

This paper focuses on two fundamental tasks of graph analysis: community detection and node representation learning, which capture the global and local structures of graphs, respectively. In the current literature, these two tasks are usually independently studied while they are actually highly correlated. We propose a probabilistic generative model called vGraph to learn community membership and node representation collaboratively. Specifically, we assume that each node can be represented as a mixture of communities, and each community is defined as a multinomial distribution over nodes. Both the mixing coefficients and the community distribution are parameterized by the low-dimensional representations of the nodes and communities. We designed an effective variational inference algorithm which regularizes the community membership of neighboring nodes to be similar in the latent space. Experimental results on multiple real-world graphs show that vGraph is very effective in both community detection and node representation learning, outperforming many competitive baselines in both tasks. We show that the framework of vGraph is quite flexible and can be easily extended to detect hierarchical communities.

cs.SI↗

arXiv2019

Note on the bias and variance of variational inference

In this note, we study the relationship between the variational gap and the variance of the (log) likelihood ratio. We show that the gap can be upper bounded by some form of dispersion measure of the likelihood ratio, which suggests the bias of variational inference can be reduced by making the distribution of the likelihood ratio more concentrated, such as via averaging and variance reduction.

cs.LG↗

arXiv2019

Hierarchical Importance Weighted Autoencoders

Importance weighted variational inference (Burda et al., 2015) uses multiple i.i.d. samples to have a tighter variational lower bound. We believe a joint proposal has the potential of reducing the number of redundant samples, and introduce a hierarchical structure to induce correlation. The hope is that the proposals would coordinate to make up for the error made by one another to reduce the variance of the importance estimator. Theoretically, we analyze the condition under which convergence of the estimator variance can be connected to convergence of the lower bound. Empirically, we confirm that maximization of the lower bound does implicitly minimize variance. Further analysis shows that this is a result of negative correlation induced by the proposed hierarchical meta sampling scheme, and performance of inference also improves when the number of samples increases.

cs.LG↗