相关论文: Representational Alignment with Chemical Induced F…

Model-based reinforcement learning (MBRL) is recognized with the potential to be significantly more sample-efficient than model-free RL. How an accurate model can be developed automatically and efficiently from raw sensory inputs (such as…

Masked Image Modeling (MIM) achieves outstanding success in self-supervised representation learning. Unfortunately, MIM models typically have huge computational burden and slow learning process, which is an inevitable obstacle for their…

Multimodal learning often encounters the under-optimized problem and may perform worse than unimodal learning. Existing approaches attribute this issue to imbalanced learning across modalities and tend to address it through gradient…

Compositional generalization in sequential decision-making requires identifying which parts of prior rollouts remain useful for new tasks. Existing methods reuse skills or predictive models, but often overlook rich local transition geometry…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

Reinforcement Learning (RL) has recently received significant attention from the process systems engineering and control communities. Recent works have investigated the application of RL to identify optimal scheduling decision in the…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite…

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

This paper presents a deep relational metric learning (DRML) framework for image clustering and retrieval. Most existing deep metric learning methods learn an embedding space with a general objective of increasing interclass distances and…

Reinforcement Learning (RL) faces significant challenges in adaptive healthcare interventions, such as dementia care, where data is scarce, decisions require interpretability, and underlying patient-state dynamic are complex and causal in…

For deep reinforcement learning (RL) from pixels, learning effective state representations is crucial for achieving high performance. However, in practice, limited experience and high-dimensional inputs prevent effective representation…

Estimating the average treatment effect (ATE) from observational data is challenging due to selection bias. Existing works mainly tackle this challenge in two ways. Some researchers propose constructing a score function that satisfies the…

There currently exist two main approaches to reproducing visual appearance using Machine Learning (ML): The first is training models that generalize over different instances of a problem, e.g., different images of a dataset. As one-shot…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

Reinforcement learning (RL) is gaining attention by more and more researchers in quantitative finance as the agent-environment interaction framework is aligned with decision making process in many business problems. Most of the current…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Vision-language models (VLMs) like CLIP have showcased a remarkable ability to extract transferable features for downstream tasks. Nonetheless, the training process of these models is usually based on a coarse-grained contrastive loss…

Recently, feature relation learning has drawn widespread attention in cross-spectral image patch matching. However, existing related research focuses on extracting diverse relations between image patch features and ignores sufficient…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…