### A mutation-induced drug resistance database (MdrDB)

### TensorCircuit: a Quantum Software Framework for the NISQ Era

### Optimal (controlled) quantum state preparation and improved unitary synthesis by quantum circuits with any number of ancillary qubits

### Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions

### Electronic structure manipulation via composition tuning for the development of highly conductive and acid-stable oxides

### Machine learning accelerated carbon neutrality research using big data—-from predictive models to interatomic potentials

### Classical and Quantum Algorithms for Variants of Subset-Sum via Dynamic Programming

### Mitigating Pt Loss in Polymer Electrolyte Membrane Fuel Cell Cathode Catalysts Using Graphene Nanoplatelet Pickering Emulsion Processing

### Discrete time crystal enabled by Stark many-body localization

### Differentiable quantum architecture search

### The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

### The Secretary Problem with Competing Employers on Random Edge Arrivals

### GLAM: An adaptive graph learning method for automated molecular interactions and properties predictions

### Mitigating Contradictions in Dialogue Based on Contrastive Learning

### E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

### Variational Quantum Simulation of Chemical Dynamics with Quantum Computers

### Variational Quantum-Neural Hybrid Eigensolver

### Simulating Energy Transfer in Molecular Systems with Digital Quantum Computers

### SPLDExtraTrees: robust machine learning approach for predicting kinase inhibitor resistance

### Optimizing quantum annealing schedules with Monte Carlo tree search enhanced with neural networks

### Suppressing ZZ Crosstalk of Quantum Computers through Pulse and Scheduling Co-Optimization

### Shortcuts to adiabaticity for open systems in circuit quantum electrodynamics

### Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer

### Quantum Networks with Multiple Service Providers: Transport Layer Protocols and Research Opportunities

### ProtGNN: Towards Self-Explaining Graph Neural Networks

### InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein—Ligand Interaction Predictions

### Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

### Fast Multiqubit Gates through Simultaneous Two-Qubit Gates

### Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum Computers

### On the Cut Dimension of a Graph

### Classical and quantum dynamic programming for Subset-Sum and variants

### Accelerated Prediction of Cu-based Single-Atom Alloy Catalysts for CO2 Reduction by Machine Learning

### A unified drug—target interaction prediction framework based on knowledge graph and recommendation system

### Rapid and unconditional parametric reset protocol for tunable superconducting qubits

### Neural predictor based quantum architecture search

### Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

### Motif-based Graph Self-Supervised Learning for Molecular Property Prediction

### Heterogeneous relational message passing networks for molecular dynamics simulations

*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.

### Fast Extraction of Word Embedding from Q-Contexts

### Exploiting Different Levels of Parallelism in the Quantum Control Microarchitecture for Superconducting Qubits

### Introducing block design in graph neural networks for molecular properties prediction

### Neural-network variational quantum algorithm for simulating many-body dynamics

### Mining Toxicity Information from Large Amounts of Toxicity Data

### MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

### DeepOPF: A Deep Neural Network Approach for Security-Constrained DC Optimal Power Flow

### RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions

### Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method

### Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

### Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations

### Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers

### Spectral Transfer Tensor Method for Non-Markovian Noise Characterization

### A Matrix Chernoff Bound for Markov Chains and Its Application to Co-occurrence Matrices

### TrimNet: learning molecular representation from triplet messages for biomedicine

### Quantum Algorithms for Feedforward Neural Networks

### A quantum extension of SVM-perf for training nonlinear SVMs in almost linear time

### Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

### ASGN: An Active Semi-Supervised Graph Neural Network for Molecular Property Prediction

### A survey on HHL algorithm: From theory to application in quantum machine learning

### Quantum algorithms for graph problems with cut queries

### Constant depth fault-tolerant Clifford circuits for multi-qubit large block codes

### Representing the Molecular Signatures of Disordered Molecular Semiconductors in Size-Extendable Models of Exciton Dynamics

### Deep Learning for Optoelectronic Properties of Organic Semiconductors

### Non-Markovian Noise Characterization with the Transfer Tensor Method

### Personalized Fairness-Aware Re-Ranking for Microlending

### Understanding and Utilizing Deep Neural Networks Trained with Noisy Labels

### Quantum machine learning

### Psrec: Social Recommendation with Pseudo Ratings

### Field-Aware Probabilistic Embedding Neural Network for CTR Prediction

### Policy Optimization with Second-Order Advantage Information

### Contextual Dependent Click Bandit Algorithm for Web Recommendation

### Algorithms for Trip-Vehicle Assignment in Ride-Sharing

### Linear-Time Algorithm for Quantum 2SAT