相关论文: LiteGEM: Lite Geometry Enhanced Molecular Represen…

In order to advance large-scale graph machine learning, the Open Graph Benchmark Large Scale Challenge (OGB-LSC) was proposed at the KDD Cup 2021. The PCQM4M-LSC dataset defines a molecular HOMO-LUMO property prediction task on about 3.8M…

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically…

In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we…

A lot of recent progress has been made in ultra low-bit quantization, promising significant improvements in latency, memory footprint and energy consumption on edge devices. Quantization methods such as Learned Step Size Quantization can…

Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…

Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Previous works have demonstrated the importance of considering different modalities on molecules, each of which provide a varied granularity of information for downstream property prediction tasks. Our method combines variants of the recent…

In this technical report, we present our solution of KDD Cup 2021 OGB Large-Scale Challenge - PCQM4M-LSC Track. We adopt Graphormer and ExpC as our basic models. We train each model by 8-fold cross-validation, and additionally train two…

Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

WikiKG90M in KDD Cup 2021 is a large encyclopedic knowledge graph, which could benefit various downstream applications such as question answering and recommender systems. Participants are invited to complete the knowledge graph by…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…

This technical report presents GPS++, the first-place solution to the Open Graph Benchmark Large-Scale Challenge (OGB-LSC 2022) for the PCQM4Mv2 molecular property prediction task. Our approach implements several key principles from the…

We introduce the Holographic Knowledge Manifold (HKM), a four-phase pipeline that achieves zero catastrophic forgetting in AI knowledge representation while maintaining minimal memory growth and high efficiency. Leveraging fractal…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Most machine learning models for molecular property prediction rely on a single molecular representation (either a sequence, a graph, or a 3D structure) and treat molecular geometry as static. We present MolFM-Lite, a multi-modal model that…

Machine learning (ML) classification tasks can be carried out on a quantum computer (QC) using Probabilistic Quantum Memory (PQM) and its extension, Parameteric PQM (P-PQM) by calculating the Hamming distance between an input pattern and a…

We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system for generating…