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
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