相关论文: Contextual Molecule Representation Learning from C…

The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the…

Visual scenes are composed of visual concepts and have the property of combinatorial explosion. An important reason for humans to efficiently learn from diverse visual scenes is the ability of compositional perception, and it is desirable…

Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…

Learning effective representations in image-based environments is crucial for sample efficient Reinforcement Learning (RL). Unfortunately, in RL, representation learning is confounded with the exploratory experience of the agent -- learning…

Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity…

As the deep learning revolution marches on, self-supervised learning has garnered increasing attention in recent years thanks to its remarkable representation learning ability and the low dependence on labeled data. Among these varied…

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…

Self-supervised pre-training is gaining increasingly more popularity in AI-aided drug discovery, leading to more and more pre-trained models with the promise that they can extract better feature representations for molecules. Yet, the…

This paper is concerned with contrastive learning (CL) for low-level image restoration and enhancement tasks. We propose a new label-efficient learning paradigm based on residuals, residual contrastive learning (RCL), and derive an…

To better support information retrieval tasks such as web search and open-domain question answering, growing effort is made to develop retrieval-oriented language models, e.g., RetroMAE and many others. Most of the existing works focus on…

A topic of great current interest is Causal Representation Learning (CRL), whose goal is to learn a causal model for hidden features in a data-driven manner. Unfortunately, CRL is severely ill-posed since it is a combination of the two…

In this work, we present Multi-Level Contrastive Learning for Dense Prediction Task (MCL), an efficient self-supervised method for learning region-level feature representation for dense prediction tasks. Our method is motivated by the three…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

Parsing chemical reaction diagrams from scientific literature is challenging due to heterogeneous layouts, intertwined visual elements, and the difficulty of integrating recognition and reasoning. Existing vision-language models advance…

A mainstream type of current self-supervised learning methods pursues a general-purpose representation that can be well transferred to downstream tasks, typically by optimizing on a given pretext task such as instance discrimination. In…

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation…

How do masked language models (MLMs) such as BERT learn contextual representations? In this work, we analyze the learning dynamics of MLMs. We find that MLMs adopt sampled embeddings as anchors to estimate and inject contextual semantics to…

Adapting large language models (LLMs) trained on broad organic chemistry to smaller, domain-specific reaction datasets is a key challenge in chemical and pharmaceutical R&D. Effective specialisation requires learning new reaction knowledge…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…

Alchemy is a new meta-learning environment rich enough to contain interesting abstractions, yet simple enough to make fine-grained analysis tractable. Further, Alchemy provides an optional symbolic interface that enables meta-RL research…