相关论文: Improving Molecular Pretraining with Complementary…

Multi-modality pre-training paradigm that aligns protein sequences and biological descriptions has learned general protein representations and achieved promising performance in various downstream applications. However, these works were…

Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…

Molecular representation learning plays a crucial role in various downstream tasks, such as molecular property prediction and drug design. To accurately represent molecules, Graph Neural Networks (GNNs) and Graph Transformers (GTs) have…

Most pretrained language models rely on subword tokenization, which processes text as a sequence of subword tokens. However, different granularities of text, such as characters, subwords, and words, can contain different kinds of…

Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…

SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…

Pre-trained vision language models have shown remarkable performance on visual recognition tasks, but they typically assume the availability of complete multimodal inputs during both training and inference. In real-world scenarios, however,…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…

An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of…

Mixed-precision training is a crucial technique for scaling deep learning models, but successful mixedprecision training requires identifying and applying the right combination of training methods. This paper presents our preliminary study…

Contrastive learning has become one of the most impressive approaches for multi-modal representation learning. However, previous multi-modal works mainly focused on cross-modal understanding, ignoring in-modal contrastive learning, which…

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks.…

Multimodal emotion recognition study is hindered by the lack of labelled corpora in terms of scale and diversity, due to the high annotation cost and label ambiguity. In this paper, we propose a pre-training model \textbf{MEmoBERT} for…

Standard Large Language Model (LLM) pre-training typically treats corpora as flattened token sequences, often overlooking the real-world context that humans naturally rely on to contextualize information. To bridge this gap, we introduce…

Multimodal deep learning systems which employ multiple modalities like text, image, audio, video, etc., are showing better performance in comparison with individual modalities (i.e., unimodal) systems. Multimodal machine learning involves…

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of…