相关论文: Representational Alignment with Chemical Induced F…

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…

Reinforcement learning (RL) solves sequential decision-making problems via a trial-and-error process interacting with the environment. While RL achieves outstanding success in playing complex video games that allow huge trial-and-error,…

Deep neural networks provide Reinforcement Learning (RL) powerful function approximators to address large-scale decision-making problems. However, these approximators introduce challenges due to the non-stationary nature of RL training. One…

Recent approaches have utilized self-supervised auxiliary tasks as representation learning to improve the performance and sample efficiency of vision-based reinforcement learning algorithms in single-agent settings. However, in multi-agent…

Model-based Reinforcement Learning (MBRL) aims to make agents more sample-efficient, adaptive, and explainable by learning an explicit model of the environment. While the capabilities of MBRL agents have significantly improved in recent…

Molecular representation learning (MRL) has long been crucial in the fields of drug discovery and materials science, and it has made significant progress due to the development of natural language processing (NLP) and graph neural networks…

Vision-and-Language Pre-training (VLP) improves model performance for downstream tasks that require image and text inputs. Current VLP approaches differ on (i) model architecture (especially image embedders), (ii) loss functions, and (iii)…

Personalized fairness in recommendations has been attracting increasing attention from researchers. The existing works often treat a fairness requirement, represented as a collection of sensitive attributes, as a hyper-parameter, and pursue…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

In this paper, we present a new neural architectural block for the vision domain, named Mixing Regionally and Locally (MRL), developed with the aim of effectively and efficiently mixing the provided input features. We bifurcate the input…

Counterfactual inference for continuous rather than binary treatment variables is more common in real-world causal inference tasks. While there are already some sample reweighting methods based on Marginal Structural Model for eliminating…

This paper proposes an introspective deep metric learning (IDML) framework for uncertainty-aware comparisons of images. Conventional deep metric learning methods focus on learning a discriminative embedding to describe the semantic features…

The control of far-from-equilibrium physical systems, including active materials, has emerged as an important area for the application of reinforcement learning (RL) strategies to derive control policies for physical systems. In active…

Aligned representations across languages is a desired property in multilingual large language models (mLLMs), as alignment can improve performance in cross-lingual tasks. Typically alignment requires fine-tuning a model, which is…

In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of…

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…

Small-molecule foundation models are typically pretrained on standalone molecular data, unlike vision and language models that often benefit from cross-modal or relational supervision. Protein-ligand co-folding provides a molecular analogue…

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…