Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such as LiH and hydrogen chains of up to 12 qubits, by using quantum algorithms such as variational quantum eigensolver (VQE). Yet, originating from limitations of the size and the fidelity of near-term quantum hardware, how to accurately simulate large realistic molecules remains a challenge. Here, integrating an adaptive energy sorting strategy and a classical computational method, the density matrix embedding theory, which effectively finds a shallower quantum circuit and reduces the problem size, respectively, we show a means to circumvent the limitations and demonstrate the potential toward solving real chemical problems. We numerically test the method for the hydrogenation reaction of C6H8 and the equilibrium geometry of the C18 molecule, with basis sets up to cc-pVDZ (at most 144 qubits). The simulation results show accuracies comparable to those of advanced quantum chemistry methods such as coupled-cluster or even full configuration interaction, while the number of qubits required is reduced by an order of magnitude (from 144 qubits to 16 qubits for the C18 molecule) compared to conventional VQE. Our work implies the possibility of solving industrial chemical problems on near-term quantum devices.
Traffic forecasting is a core element of intelligent traffic monitoring system. Approaches based on graph neural networks have been widely used in this task to effectively capture spatial and temporal dependencies of road networks. However, these approaches can not effectively define the complicated network topology. Besides, their cascade network structures have limitations in transmitting distinct features in the time and space dimensions. In this paper, we propose a Multi-adaptive Spatiotemporal-flow Graph Neural Network (MAF-GNN) for traffic speed forecasting. MAF-GNN introduces an effective Multi-adaptive Adjacency Matrices Mechanism to capture multiple latent spatial dependencies between traffic nodes. Additionally, we propose Spatiotemporal-flow Modules aiming to further enhance feature propagation in both time and space dimensions. MAF-GNN achieves better performance than other models on two real-world datasets of public traffic network, METR-LA and PeMS-Bay, demonstrating the effectiveness of the proposed approach.
Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.
Pulsar binaries, in particular redback systems, provide good sources to study the pulsar wind flow and its interaction with the companion stars. {it Fermi}-LAT have proposed probable pulsar binary candidates in its catalogs. To identify pulsar binary sources from the catalog, orbital modulation search of binary candidates is an effective way. TESS observes in survey mode for a large part of the sky and thus provide an excellent data set to periodicity search of pulsar binary candidates by observing the flux variation, thought to mainly come from the stellar companion. Using TESS data we look for flux modulation of five pulsar binaries (or candidates) with reported orbital periods, including PSR J1023+0038, 3FGL J0523.3-2528, 3FGL J0212.1+5320, 3FGL J0744.1-2523 and PSR J1417-4402, demonstrating that TESS photometric data are very useful in identifying periodicities of redback-like systems. This method can be effective in searches for new pulsar binaries or similar binary systems in the future.
In this paper, we propose a novel architecture that iteratively discovers and segments out the objects of a scene based on the image reconstruction quality. Different from other approaches, our model uses an explicit localization module that localizes objects of the scene based on the pixel-level reconstruction qualities at each iteration, where simpler objects tend to be reconstructed better at earlier iterations and thus are segmented out first. We show that our localization module improves the quality of the segmentation, especially on a challenging background.
