TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction

NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements

Theory and AI Simulation of Electrochemical Interfaces and Interphases

Physical properties of transition metal based magnetic materials and their control of novel spin structures.

Theoretical insights into the ammonia and hydrogen-induced structural evolution of Pt clusters in mordenite

"AI+ Porous Metal New Materials" Supporting Satellite Manufacturing

Generative Artificial Intelligence Navigated Development of Solvents for Next Generation High-Performance Magnesium Batteries

Machine Learning-Driven High-Throughput Study on Catalytic and Adsorption Properties of Two-Dimensional Layered Materials

New generation pre-trained large molecular model: Uni-Mol

Development and Application of Mesoscale Molecular Simulation Software for Soft Matter

One Method Fits All: Geometrical, Alchemical, and Generalized-Ensemble Free-Energy Calculations

Application of Bayesian Optimization on the Development of Coarse-Grained Force Field for Ions, Ionic Surfactants, and Peptides

Spin-phonon polarons in a chiral molecular qubit framework

Deep learning-assisted forward screening and inverse design of donor and acceptor molecular structures for organic photovoltaics

Novel Cage-like Energetic Materials: Mechanism-Design-Preparation

Accelerating Nanomedicine Discovery through Computation and Artificial Intelligence

A Multi-agent Framework for Physical Laws Discovery

Discontinuous Galerkin Hartree-Fock: Predicting Accurate Electronic Structures of Complex Metallic Systems with Millions of Atoms on Exascale Sunway Supercomputer

High-Throughput and Accurate Screening of Luminescent Materials via a Multi-Expert Graph Neural Network and an Online Prediction Platform

Modeling Physicochemical Processes at Water Interfaces for Material Development

Simulation Methods Development for Physicochemical Processes at Water Interfaces and Their Applications in Nanomaterial Synthesis Mechanisms

Introduction to Digital Materials: A Digital Platform Driven Closed-Loop Framework for AI+Materials

Machine Learning-Assisted Computational Design of Engineering Alloys

Mechanical properties in CoCrFeNiMn crystalline/amorphous dual-phase high-entropy alloys nano-laminates

From Machine Learning to Material Phase Transformation Simulations

PaddleMaterials: A data-mechanism dual-driven, AI4Materials foundation model development and deployment, end to end toolkit based on PaddlePaddle Deep Learning Framework

Data-Driven Closed-Loop Frameworks for Energy Materials Design

Fine-tuning universal machine learning interatomic potentials for accurate property predictions

Theoretical Design of Energy Catalysis

Exploring Liquid Silica with Deep Machine Learning Potentials

Engineering Spin Splitting in Antiferromagnets by Superatoms with Internal Degree of Freedom

Quantifying Humidity Effects on Commensurability-Dependent Friction in Bilayer Graphene: A Generalized Registry Index Model

Simulation and machine learning of XPS spectra for complex systems

Theoretical Studies on Sodium Storage Mechanism of Sodium-Ion Battery Electrode Materials Aided by Machine Learning

Machine Learning Protocol for Molecular Spectra Simulation and Structural Reconstruction

The key preparation technology for a high-strength, high-toughness, and low-magnetic steel

Multi-scale Modeling of Energetic Materials: Macroscopic Detonation Performance from Atomistic Dynamics Based on Machine Learning

SE(3)-Equivariant Geometric Neural Network for Accelerated DFT-Level Molecular Geometry Optimization

Facilitating creep-resistant Al alloy design through an integrated machine learning pipeline

Closing ceremony

Folding Behaviors of Two-Dimensional Flexible Polymers

Investigation of the Mechanism of COF Membrane Separation of Mixed Solvents Based on MD Simulations and Machine Learning

Data-driven machine learning framework for precise control of ZIF-8 particle size