arXiv subjects

Zun Wang

Publications and source records attributed to Zun Wang.

69 records · Page 4Linked to original sources

arXiv2023

An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge @ NeurIPS 2022

In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we designed two kinds of models: Transformer-M-ViSNet which is an geometry-enhanced graph neural network for fully connected molecular graphs and Pretrained-3D-ViSNet which is a pretrained ViSNet by distilling geomeotric information from optimized structures. With an ensemble of 22 models, ViSNet Team achieved the MAE of 0.0723 eV on the test-challenge set, dramatically reducing the error by 39.75% compared with the best method in the last year competition.

cs.LG↗

arXiv2023

Does AI for science need another ImageNet Or totally different benchmarks? A case study of machine learning force fields

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges posed by AI4S because they assume data in training, testing, and future real-world queries are independent and identically distributed, while AI4S workloads anticipate out-of-distribution problem instances. This paper investigates the need for a novel approach to effectively benchmark AI for science, using the machine learning force field (MLFF) as a case study. MLFF is a method to accelerate molecular dynamics (MD) simulation with low computational cost and high accuracy. We identify various missed opportunities in scientifically meaningful benchmarking and propose solutions to evaluate MLFF models, specifically in the aspects of sample efficiency, time domain sensitivity, and cross-dataset generalization capabilities. By setting up the problem instantiation similar to the actual scientific applications, more meaningful performance metrics from the benchmark can be achieved. This suite of metrics has demonstrated a better ability to assess a model's performance in real-world scientific applications, in contrast to traditional AI benchmarking methodologies. This work is a component of the SAIBench project, an AI4S benchmarking suite. The project homepage is https://www.computercouncil.org/SAIBench.

cs.LG↗

arXiv2023

Scaling Data Generation in Vision-and-Language Navigation

Recent research in language-guided visual navigation has demonstrated a significant demand for the diversity of traversable environments and the quantity of supervision for training generalizable agents. To tackle the common data scarcity issue in existing vision-and-language navigation datasets, we propose an effective paradigm for generating large-scale data for learning, which applies 1200+ photo-realistic environments from HM3D and Gibson datasets and synthesizes 4.9 million instruction trajectory pairs using fully-accessible resources on the web. Importantly, we investigate the influence of each component in this paradigm on the agent's performance and study how to adequately apply the augmented data to pre-train and fine-tune an agent. Thanks to our large-scale dataset, the performance of an existing agent can be pushed up (+11% absolute with regard to previous SoTA) to a significantly new best of 80% single-run success rate on the R2R test split by simple imitation learning. The long-lasting generalization gap between navigating in seen and unseen environments is also reduced to less than 1% (versus 8% in the previous best method). Moreover, our paradigm also facilitates different models to achieve new state-of-the-art navigation results on CVDN, REVERIE, and R2R in continuous environments.

cs.CV↗

arXiv2023

Higher-order correction to weak-field lensing of an Ellis-Bronnikov wormhole

The gravitational lensing effect at higher order under weak-field approximation is believed to be important to distinguish black holes and other compact objects such as wormholes. The deflection angle of a generic wormhole is difficult to solve analytically; thus approximation methods are implemented. In this paper, we investigate the weak-field deflection angle of a specific wormhole, the Ellis-Bronnikov wormhole, up to the 1/b^4 order. We use different approximation formalisms, study their precision at 1/b^4 order by a comparison to a purely numerical result, and finally rank these formalisms by their accuracy. Moreover, we find that certain formalisms are sensitive to the choice of coordinate system; thus it is important to choose the coordinate system appropriately for the evaluating of lensing physics.

gr-qc↗

arXiv2023

Decoupling between gravitationally bounded systems and the cosmic expansion

Recently, it was hypothesized that some supermassive black holes (SMBHs) may couple to the cosmic expansion. The mass of these SMBHs increase as the cubic power of the cosmic scale factor, leaving the energy density of the SMBHs unchanged when the universe expands. However, following general principles of general relativity, namely, locality or junction conditions, we show that the inner part of a gravitationally bounded system is unaware of the cosmic expansion, since the outer solution can be smoothly replaced by an asymptotically flat background. For the same reason, the direct reason that we do not expand with the expansion of the universe is not that we are bound states, but rather we are positioned in a greater gravitationally bounded system, namely the local group.

gr-qc↗

arXiv2022

InternVideo: General Video Foundation Models via Generative and Discriminative Learning

The foundation models have recently shown excellent performance on a variety of downstream tasks in computer vision. However, most existing vision foundation models simply focus on image-level pretraining and adpation, which are limited for dynamic and complex video-level understanding tasks. To fill the gap, we present general video foundation models, InternVideo, by taking advantage of both generative and discriminative self-supervised video learning. Specifically, InternVideo efficiently explores masked video modeling and video-language contrastive learning as the pretraining objectives, and selectively coordinates video representations of these two complementary frameworks in a learnable manner to boost various video applications. Without bells and whistles, InternVideo achieves state-of-the-art performance on 39 video datasets from extensive tasks including video action recognition/detection, video-language alignment, and open-world video applications. Especially, our methods can obtain 91.1% and 77.2% top-1 accuracy on the challenging Kinetics-400 and Something-Something V2 benchmarks, respectively. All of these results effectively show the generality of our InternVideo for video understanding. The code will be released at https://github.com/OpenGVLab/InternVideo .

cs.CV↗

arXiv2022

InternVideo-Ego4D: A Pack of Champion Solutions to Ego4D Challenges

In this report, we present our champion solutions to five tracks at Ego4D challenge. We leverage our developed InternVideo, a video foundation model, for five Ego4D tasks, including Moment Queries, Natural Language Queries, Future Hand Prediction, State Change Object Detection, and Short-term Object Interaction Anticipation. InternVideo-Ego4D is an effective paradigm to adapt the strong foundation model to the downstream ego-centric video understanding tasks with simple head designs. In these five tasks, the performance of InternVideo-Ego4D comprehensively surpasses the baseline methods and the champions of CVPR2022, demonstrating the powerful representation ability of InternVideo as a video foundation model. Our code will be released at https://github.com/OpenGVLab/ego4d-eccv2022-solutions

cs.CV↗

arXiv2022

Obstacles from interstellar matters and distortion in warp drive superluminal travel scenario

We investigate obstacles of superluminal "warp drive" travels from interactions with interstellar matter and from curvature effects. The effect of collision of interstellar dust particles and photons with the spacecraft will all lead to a pressure proportional to the apparent velocity of the spaceship $v_s$. The force exerted on the spacecraft from the curvature effect has two non-trivial components. The radial and longitudinal components scales as $v_s^2$ and $v_s^4$ respectively. The above obstacles become increasingly important when the spaceship travels at high superluminal speeds.

gr-qc↗

arXiv2022

1st Place Solutions for RxR-Habitat Vision-and-Language Navigation Competition (CVPR 2022)

This report presents the methods of the winning entry of the RxR-Habitat Competition in CVPR 2022. The competition addresses the problem of Vision-and-Language Navigation in Continuous Environments (VLN-CE), which requires an agent to follow step-by-step natural language instructions to reach a target. We present a modular plan-and-control approach for the task. Our model consists of three modules: the candidate waypoints predictor (CWP), the history enhanced planner and the tryout controller. In each decision loop, CWP first predicts a set of candidate waypoints based on depth observations from multiple views. It can reduce the complexity of the action space and facilitate planning. Then, a history-enhanced planner is adopted to select one of the candidate waypoints as the subgoal. The planner additionally encodes historical memory to track the navigation progress, which is especially effective for long-horizon navigation. Finally, we propose a non-parametric heuristic controller named tryout to execute low-level actions to reach the planned subgoal. It is based on the trial-and-error mechanism which can help the agent to avoid obstacles and escape from getting stuck. All three modules work hierarchically until the agent stops. We further take several recent advances of Vision-and-Language Navigation (VLN) to improve the performance such as pretraining based on large-scale synthetic in-domain dataset, environment-level data augmentation and snapshot model ensemble. Our model won the RxR-Habitat Competition 2022, with 48% and 90% relative improvements over existing methods on NDTW and SR metrics respectively.

cs.CV↗

arXiv2022

Deep-Learning Density Functional Theory Hamiltonian for Efficient ab initio Electronic-Structure Calculation

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of crystalline materials, aiming to bypass the computationally demanding self-consistent field iterations of DFT and substantially improve the efficiency of ab initio electronic-structure calculations. A general framework is proposed to deal with the large dimensionality and gauge (or rotation) covariance of DFT Hamiltonian matrix by virtue of locality and is realized by the message passing neural network for deep learning. High accuracy, high efficiency and good transferability of the DeepH method are generally demonstrated for various kinds of material systems and physical properties. The method provides a solution to the accuracy-efficiency dilemma of DFT and opens opportunities to explore large-scale material systems, as evidenced by a promising application to study twisted van der Waals materials.

cond-mat.mtrl-sci↗

arXiv2022

Bridging the Gap Between Learning in Discrete and Continuous Environments for Vision-and-Language Navigation

Most existing works in vision-and-language navigation (VLN) focus on either discrete or continuous environments, training agents that cannot generalize across the two. The fundamental difference between the two setups is that discrete navigation assumes prior knowledge of the connectivity graph of the environment, so that the agent can effectively transfer the problem of navigation with low-level controls to jumping from node to node with high-level actions by grounding to an image of a navigable direction. To bridge the discrete-to-continuous gap, we propose a predictor to generate a set of candidate waypoints during navigation, so that agents designed with high-level actions can be transferred to and trained in continuous environments. We refine the connectivity graph of Matterport3D to fit the continuous Habitat-Matterport3D, and train the waypoints predictor with the refined graphs to produce accessible waypoints at each time step. Moreover, we demonstrate that the predicted waypoints can be augmented during training to diversify the views and paths, and therefore enhance agent's generalization ability. Through extensive experiments we show that agents navigating in continuous environments with predicted waypoints perform significantly better than agents using low-level actions, which reduces the absolute discrete-to-continuous gap by 11.76% Success Weighted by Path Length (SPL) for the Cross-Modal Matching Agent and 18.24% SPL for the Recurrent VLN-BERT. Our agents, trained with a simple imitation learning objective, outperform previous methods by a large margin, achieving new state-of-the-art results on the testing environments of the R2R-CE and the RxR-CE datasets.

cs.CV↗

arXiv2021

Heterogeneous relational message passing networks for molecular dynamics simulations

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with {\it ab initio} accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75\%, 83\% and 94\% of tasks on MD17, QM9 and extended systems datasets, respectively. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.

cs.LG↗

arXiv2021

Symmetry-adapted graph neural networks for constructing molecular dynamics force fields

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower computational cost but requires accurate force fields to achieve chemical accuracy. In this work, we develop a symmetry-adapted graph neural networks framework, named molecular dynamics graph neural networks (MDGNN), to construct force fields automatically for molecular dynamics simulations for both molecules and crystals. This architecture consistently preserves the translation, rotation and permutation invariance in the simulations. We propose a new feature engineering method including higher order contributions and show that MDGNN accurately reproduces the results of both classical and first-principles molecular dynamics. We also demonstrate that force fields constructed by the model has good transferability. Therefore, MDGNN provides an efficient and promising option for molecular dynamics simulations of large scale systems with high accuracy.

physics.comp-ph↗

arXiv2020

Non-Standard Primordial Clocks from Dynamical Mass in Alternative to Inflation Scenarios

In the primordial universe, oscillations of heavy fields can be considered as standard clocks to measure the expansion or contraction history of the universe. Those standard clocks provide a model-independent way of distinguishing inflation and alternative scenarios. However, the mass of the heavy fields may not be a constant mass, but rather mass dynamically generated by non-minimal coupling to the Ricci scalar, or self-interactions. In the case of dynamically generated mass, the mass of the heavy field is generically of order Hubble, and thus is time-dependent in alternative to inflation scenarios. We show that such dynamically generated mass terms can be considered as non-standard primordial clocks for alternative to inflation, providing similar oscillatory frequencies as standard clocks of inflation. Additional information on scale dependence can distinguish such non-standard clocks from standard clocks.

hep-th↗

arXiv2018

Intrinsic magnetic topological insulators in van der Waals layered MnBi$_2$Te$_4$-family materials

The interplay of magnetism and topology is a key research subject in condensed matter physics and material science, which offers great opportunities to explore emerging new physics, like the quantum anomalous Hall (QAH) effect, axion electrodynamics and Majorana fermions. However, these exotic physical effects have rarely been realized in experiment, due to the lacking of suitable working materials. Here we predict that van der Waals layered MnBi$_2$Te$_4$-family materials show two-dimensional (2D) ferromagnetism in the single layer and three-dimensional (3D) $A$-type antiferromagnetism in the bulk, which could serve as a next-generation material platform for the state-of-art research. Remarkably, we predict extremely rich topological quantum effects with outstanding features in an experimentally available material MnBi$_2$Te$_4$, including a 3D antiferromagnetic topological insulator with the long-sought topological axion states, the type-II magnetic Weyl semimetal (WSM) with simply one pair of Weyl points, and the high-temperature intrinsic QAH effect. These striking predictions, if proved experimentally, could profoundly transform future research and technology of topological quantum physics.

cond-mat.mtrl-sci↗