04-24What Can Uni-Mol Do too? | Revealing the Critical Role of Molecular Conformations in AI Prediction Performance
04-17What Can DP + ABACUS Do Too? | Exploring Nuclear Quantum Effects in Electrochemical Reactions with Machine Learning and Developing Computational Methods
04-16What Can ABACUS Do Too? | Helping to Understand the Layer-Dependence of Magnetic Anisotropy in 2D Magnetic Materials
04-15What Can ABACUS Do Too? | Hybrid Gauge RT-TDDFT: An Algorithmic Innovation with Both Efficiency and Accuracy
04-10What Can Uni-Mol Do Too? | Empowering ReactZyme to Reconstruct Biocatalytic Design and Overcome the Bottleneck of Enzyme Reaction Prediction
04-08What Can ABACUS Do Too? | ABACUS Non-Collinear Magnetic Constraint Method: A Data Generation Engine for Machine Learning Potentials of Magnetic Materials
02-27What Can ABACUS Do Too? | Explain the Formation Mechanism of Conductive Filaments in RRAM Based on TiOx/MoS2–xOx Structure Induced by S Vacancies
02-26What Can Uni-Mol Do Too? | Implementing the Multimodal Alignment Encoder MolBind to Facilitate Drug Discovery
02-12DeePTB-E3 Selected as an ICLR 2025 Spotlight: A New Chapter in the Series of Works - DeePTB-NEGF Empowers Quantum Transport
02-06What Can DP Do too? | How Interstitial Doping Reduces the Coercive Field of Ferroelectric Hafnium Oxide