2025
Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI.
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CoRR, June, 2025
Scientists' First Exam: Probing Cognitive Abilities of MLLM via Perception, Understanding, and Reasoning.
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CoRR, June, 2025
ChemMLLM: Chemical Multimodal Large Language Model.
CoRR, May, 2025
Reasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs.
CoRR, May, 2025
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking.
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CoRR, May, 2025
GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction.
CoRR, April, 2025
Biomedical Foundation Model: A Survey.
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CoRR, March, 2025
QCS-ADME: Quantum Circuit Search for Drug Property Prediction with Imbalanced Data and Regression Adaptation.
CoRR, March, 2025
Gradient GA: Gradient Genetic Algorithm for Drug Molecular Design.
CoRR, February, 2025
Reinforcement Learning for Quantum Circuit Design: Using Matrix Representations.
CoRR, January, 2025
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations.
Proceedings of the AAAI-25, Sponsored by the Association for the Advancement of Artificial Intelligence, February 25, 2025
2024
Machine learning-aided generative molecular design.
Nat. Mac. Intell., 2024
FinLoRA: Finetuning Quantized Financial Large Language Models Using Low-Rank Adaptation.
CoRR, 2024
Political-LLM: Large Language Models in Political Science.
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CoRR, 2024
3D Interaction Geometric Pre-training for Molecular Relational Learning.
CoRR, 2024
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration.
CoRR, 2024
Retrieval-Reasoning Large Language Model-based Synthetic Clinical Trial Generation.
CoRR, 2024
DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning.
CoRR, 2024
Protein-Mamba: Biological Mamba Models for Protein Function Prediction.
CoRR, 2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design.
CoRR, 2024
Quantum-machine-assisted Drug Discovery: Survey and Perspective.
CoRR, 2024
DrugAgent: Explainable Drug Repurposing Agent with Large Language Model-based Reasoning.
CoRR, 2024
SMILES-Mamba: Chemical Mamba Foundation Models for Drug ADMET Prediction.
CoRR, 2024
BioMamba: A Pre-trained Biomedical Language Representation Model Leveraging Mamba.
CoRR, 2024
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets.
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CoRR, 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
CoRR, 2024
drGAT: Attention-Guided Gene Assessment of Drug Response Utilizing a Drug-Cell-Gene Heterogeneous Network.
CoRR, 2024
Language Interaction Network for Clinical Trial Approval Estimation.
CoRR, 2024
CT-Agent: Clinical Trial Multi-Agent with Large Language Model-based Reasoning.
CoRR, 2024
TrialDura: Hierarchical Attention Transformer for Interpretable Clinical Trial Duration Prediction.
CoRR, 2024
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design.
CoRR, 2024
Multimodal Clinical Trial Outcome Prediction with Large Language Models.
CoRR, 2024
Artificial Intelligence and Data Science for Healthcare: Bridging Data-Centric AI and People-Centric Healthcare.
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Proceedings of the 30th ACM SIGKDD Conference on Knowledge Discovery and Data Mining, 2024
Graph Adversarial Diffusion Convolution.
Proceedings of the Forty-first International Conference on Machine Learning, 2024
TrialEnroll: Predicting Clinical Trial Enrollment Success with Deep & Cross Network and Large Language Models.
Proceedings of the 15th ACM International Conference on Bioinformatics, 2024
ClinicalAgent: Clinical Trial Multi-Agent System with Large Language Model-based Reasoning.
Proceedings of the 15th ACM International Conference on Bioinformatics, 2024
TrialDura: Hierarchical Attention Transformer for Interpretable Clinical Trial Duration Prediction.
Proceedings of the 15th ACM International Conference on Bioinformatics, 2024
2023
Deep Generative Models for Drug Design.
PhD thesis, 2023
Scientific discovery in the age of artificial intelligence.
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Nat., 2023
Stoichiometry Representation Learning with Polymorphic Crystal Structures.
CoRR, 2023
Molecular De Novo Design through Transformer-based Reinforcement Learning.
CoRR, 2023
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.
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CoRR, 2023
PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development.
CoRR, 2023
2022
MOLER: Incorporate Molecule-Level Reward to Enhance Deep Generative Model for Molecule Optimization.
IEEE Trans. Knowl. Data Eng., 2022
HINT: Hierarchical interaction network for clinical-trial-outcome predictions.
Patterns, 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design.
CoRR, 2022
Reinforced Genetic Algorithm for Structure-based Drug Design.
Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization.
Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022
Antibody Complementarity Determining Regions (CDRs) design using Constrained Energy Model.
Proceedings of the KDD '22: The 28th ACM SIGKDD Conference on Knowledge Discovery and Data Mining, Washington, DC, USA, August 14, 2022
SIPF: Sampling Method for Inverse Protein Folding.
Proceedings of the KDD '22: The 28th ACM SIGKDD Conference on Knowledge Discovery and Data Mining, Washington, DC, USA, August 14, 2022
Differentiable Scaffolding Tree for Molecule Optimization.
Proceedings of the Tenth International Conference on Learning Representations, 2022
2021
Differentiable Scaffolding Tree for Molecular Optimization.
CoRR, 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics.
CoRR, 2021
HINT: Hierarchical Interaction Network for Trial Outcome Prediction Leveraging Web Data.
CoRR, 2021
DeepPurpose: a deep learning library for drug-target interaction prediction.
Bioinform., 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development.
Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks 1, 2021
Probabilistic and Dynamic Molecule-Disease Interaction Modeling for Drug Discovery.
Proceedings of the KDD '21: The 27th ACM SIGKDD Conference on Knowledge Discovery and Data Mining, 2021
SPEAR: self-supervised post-training enhancer for molecule optimization.
Proceedings of the BCB '21: 12th ACM International Conference on Bioinformatics, 2021
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization.
Proceedings of the Thirty-Fifth AAAI Conference on Artificial Intelligence, 2021
2020
MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning.
CoRR, 2020
DeepPurpose: a Deep Learning Based Drug Repurposing Toolkit.
CoRR, 2020
α-MOP: Molecule optimization with α-divergence.
Proceedings of the IEEE International Conference on Bioinformatics and Biomedicine, 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy.
Proceedings of the Thirty-Fourth AAAI Conference on Artificial Intelligence, 2020
2019
DDL: Deep Dictionary Learning for Predictive Phenotyping.
Proceedings of the Twenty-Eighth International Joint Conference on Artificial Intelligence, 2019
PEARL: Prototype Learning via Rule Learning.
Proceedings of the 10th ACM International Conference on Bioinformatics, 2019
2018
Continuous Word Embedding Fusion via Spectral Decomposition.
Proceedings of the 22nd Conference on Computational Natural Language Learning, 2018
2017
CPSG-MCMC: Clustering-Based Preprocessing method for Stochastic Gradient MCMC.
Proceedings of the 20th International Conference on Artificial Intelligence and Statistics, 2017
2016
Feature sparsity analysis for i-vector based speaker verification.
Speech Commun., 2016
Quasi-Newton Hamiltonian Monte Carlo.
Proceedings of the Thirty-Second Conference on Uncertainty in Artificial Intelligence, 2016
2015
Deep feature for text-dependent speaker verification.
Speech Commun., 2015
An improved i-vector extraction algorithm for speaker verification.
EURASIP J. Audio Speech Music. Process., 2015
Sparsity Analysis and Compensation for i-Vector Based Speaker Verification.
Proceedings of the Speech and Computer - 17th International Conference, 2015
2014
Tandem deep features for text-dependent speaker verification.
Proceedings of the 15th Annual Conference of the International Speech Communication Association, 2014
Speaker verification with deep features.
Proceedings of the 2014 International Joint Conference on Neural Networks, 2014
Stochastic data sweeping for fast DNN training.
Proceedings of the IEEE International Conference on Acoustics, 2014