Ji Chen

Yang Li, Ji Chen, Fu Li et al.

Previous electroencephalogram (EEG) emotion recognition relies on single-task learning, which may lead to overfitting and learned emotion features lacking generalization. In this paper, a graph-based multi-task self-supervised learning model (GMSS) for EEG emotion recognition is proposed. GMSS has the ability to learn more general representations by integrating multiple self-supervised tasks, including spatial and frequency jigsaw puzzle tasks, and contrastive learning tasks. By learning from multiple tasks simultaneously, GMSS can find a representation that captures all of the tasks thereby decreasing the chance of overfitting on the original task, i.e., emotion recognition task. In particular, the spatial jigsaw puzzle task aims to capture the intrinsic spatial relationships of different brain regions. Considering the importance of frequency information in EEG emotional signals, the goal of the frequency jigsaw puzzle task is to explore the crucial frequency bands for EEG emotion recognition. To further regularize the learned features and encourage the network to learn inherent representations, contrastive learning task is adopted in this work by mapping the transformed data into a common feature space. The performance of the proposed GMSS is compared with several popular unsupervised and supervised methods. Experiments on SEED, SEED-IV, and MPED datasets show that the proposed model has remarkable advantages in learning more discriminative and general features for EEG emotional signals.

Ruichen Li, Haotian Ye, Du Jiang et al.

Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic chemistry problems. Here, we report the development of a new NN-VMC method that achieves a remarkable speed-up by more than one order of magnitude, thereby greatly extending the applicability of NN-VMC to larger systems. Our key design is a novel computational framework named Forward Laplacian, which computes the Laplacian associated with neural networks, the bottleneck of NN-VMC, through an efficient forward propagation process. We then demonstrate that Forward Laplacian is not only versatile but also facilitates more developments of acceleration methods across various aspects, including optimization for sparse derivative matrix and efficient neural network design. Empirically, our approach enables NN-VMC to investigate a broader range of atoms, molecules and chemical reactions for the first time, providing valuable references to other ab initio methods. The results demonstrate a great potential in applying deep learning methods to solve general quantum mechanical problems.

Bangchen Yin, Jian Ouyang, Zhen Fan et al.

Local curvature of potential energy surfaces is critical for predicting certain experimental observables of molecules and materials from first principles, yet it remains far beyond reach for complex systems. In this work, we introduce a Hessian-informed Machine Learning Interatomic Potential (Hi-MLIP) that captures such curvature reliably, thereby enabling accurate analysis of associated thermodynamic and kinetic phenomena. To make Hessian supervision practically viable, we develop a highly efficient training protocol, termed Hessian INformed Training (HINT), achieving two to four orders of magnitude reduction for the requirement of expensive Hessian labels. HINT integrates critical techniques, including Hessian pre-training, configuration sampling, curriculum learning and stochastic projection Hessian loss. Enabled by HINT, Hi-MLIP significantly improves transition-state search and brings Gibbs free-energy predictions close to chemical accuracy especially in data-scarce regimes. Our framework also enables accurate treatment of strongly anharmonic hydrides, reproducing phonon renormalization and superconducting critical temperatures in close agreement with experiment while bypassing the computational bottleneck of anharmonic calculations. These results establish a practical route to enhancing curvature awareness of machine learning interatomic potentials, bridging simulation and experimental observables across a wide range of systems.

Ruichen Li, Yuzhi Liu, Du Jiang et al.

Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (SAAM), a general procedure that enforces exact total spin symmetry for antisymmetric many-electron wavefunctions in real space. In the context of neural network-based quantum Monte Carlo (NNQMC), SAAM leverages the expressiveness of deep neural networks to capture electron correlation while enforcing exact spin adaptation via group representation theory. This framework provides a principled route to embed physical priors into otherwise black-box neural network wavefunctions, yielding a compact representation of correlated system with neural network orbitals. Compared with existing treatments of spin in NNQMC, SAAM is more accurate and efficient, achieving exact spin purity without any additional tunable hyperparameters. To demonstrate its effectiveness, we apply SAAM to study the spin ladder of iron-sulfur clusters, a long-standing challenge for many-body methods due to their dense spectrum of nearly degenerate spin states. Our results reveal accurate resolution of low-lying spin states and spin gaps in [Fe$_2$S$_2$] and [Fe$_4$S$_4$] clusters, offering new insights into their electronic structures. In sum, these findings establish SAAM as a robust, hyperparameter-free standard for spin-adapted NNQMC, particularly for strongly correlated systems.

Yao-Yuan Yang, Moto Hira, Zhaoheng Ni et al.

This document describes version 0.10 of TorchAudio: building blocks for machine learning applications in the audio and speech processing domain. The objective of TorchAudio is to accelerate the development and deployment of machine learning applications for researchers and engineers by providing off-the-shelf building blocks. The building blocks are designed to be GPU-compatible, automatically differentiable, and production-ready. TorchAudio can be easily installed from Python Package Index repository and the source code is publicly available under a BSD-2-Clause License (as of September 2021) at https://github.com/pytorch/audio. In this document, we provide an overview of the design principles, functionalities, and benchmarks of TorchAudio. We also benchmark our implementation of several audio and speech operations and models. We verify through the benchmarks that our implementations of various operations and models are valid and perform similarly to other publicly available implementations.

Elie Aljalbout, Ji Chen, Konstantin Ritt et al.

In this paper, we address the problem of vision-based obstacle avoidance for robotic manipulators. This topic poses challenges for both perception and motion generation. While most work in the field aims at improving one of those aspects, we provide a unified framework for approaching this problem. The main goal of this framework is to connect perception and motion by identifying the relationship between the visual input and the corresponding motion representation. To this end, we propose a method for learning reactive obstacle avoidance policies. We evaluate our method on goal-reaching tasks for single and multiple obstacles scenarios. We show the ability of the proposed method to efficiently learn stable obstacle avoidance strategies at a high success rate, while maintaining closed-loop responsiveness required for critical applications like human-robot interaction.

Ji Chen, Xiaodong Li, Zongming Ma

Techniques of matrix completion aim to impute a large portion of missing entries in a data matrix through a small portion of observed ones. In practice including collaborative filtering, prior information and special structures are usually employed in order to improve the accuracy of matrix completion. In this paper, we propose a unified nonconvex optimization framework for matrix completion with linearly parameterized factors. In particular, by introducing a condition referred to as Correlated Parametric Factorization, we can conduct a unified geometric analysis for the nonconvex objective by establishing uniform upper bounds for low-rank estimation resulting from any local minimum. Perhaps surprisingly, the condition of Correlated Parametric Factorization holds for important examples including subspace-constrained matrix completion and skew-symmetric matrix completion. The effectiveness of our unified nonconvex optimization method is also empirically illustrated by extensive numerical simulations.

Ji Chen, Dekai Liu, Xiaodong Li

The analysis of nonconvex matrix completion has recently attracted much attention in the community of machine learning thanks to its computational convenience. Existing analysis on this problem, however, usually relies on $\ell_{2,\infty}$ projection or regularization that involves unknown model parameters, although they are observed to be unnecessary in numerical simulations, see, e.g., Zheng and Lafferty [2016]. In this paper, we extend the analysis of the vanilla gradient descent for positive semidefinite matrix completion proposed in Ma et al. [2017] to the rectangular case, and more significantly, improve the required sampling rate from $O(\operatorname{poly}(κ)μ^3 r^3 \log^3 n/n )$ to $O(μ^2 r^2 κ^{14} \log n/n )$. Our technical ideas and contributions are potentially useful in improving the leave-one-out analysis in other related problems.

Houtao Deng, Ganesh Krishnan, Ji Chen et al.

Demand variance can result in a mismatch between planned supply and actual demand. Demand shaping strategies such as pricing can be used to shift elastic demand to reduce the imbalance. In this work, we propose to consider elastic demand in the forecasting phase. We present a method to reallocate the historical elastic demand to reduce variance, thus making forecasting and supply planning more effective.

Ji Chen, Xiaodong Li

This work studies low-rank approximation of a positive semidefinite matrix from partial entries via nonconvex optimization. We characterized how well local-minimum based low-rank factorization approximates a fixed positive semidefinite matrix without any assumptions on the rank-matching, the condition number or eigenspace incoherence parameter. Furthermore, under certain assumptions on rank-matching and well-boundedness of condition numbers and eigenspace incoherence parameters, a corollary of our main theorem improves the state-of-the-art sampling rate results for nonconvex matrix completion with no spurious local minima in Ge et al. [2016, 2017]. In addition, we investigated when the proposed nonconvex optimization results in accurate low-rank approximations even in presence of large condition numbers, large incoherence parameters, or rank mismatching. We also propose to apply the nonconvex optimization to memory-efficient Kernel PCA. Compared to the well-known Nyström methods, numerical experiments indicate that the proposed nonconvex optimization approach yields more stable results in both low-rank approximation and clustering.