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The paper presents a novel sample-based algorithm, called C*, for real-time coverage path planning (CPP) of unknown environments. C* is built upon the concept of a Rapidly Covering Graph (RCG), which is incrementally constructed during…

Recent advancements in post-hoc and inherently interpretable methods have markedly enhanced the explanations of black box classifier models. These methods operate either through post-analysis or by integrating concept learning during model…

Continual learning (CL) breaks off the one-way training manner and enables a model to adapt to new data, semantics and tasks continuously. However, current CL methods mainly focus on single tasks. Besides, CL models are plagued by…

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present PepFlow, the first…

Peptides are recognized for their varied self-assembly behaviors, forming a wide array of structures and geometries, such as spheres, fibers, and hydrogels, each presenting a unique set of material properties. The functionalities of these…

Photoplethysmography (PPG) is a widely used non-invasive physiological sensing technique, suitable for various clinical applications. Such clinical applications are increasingly supported by machine learning methods, raising the question of…

Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design. Recent machine learning methods have formulated protein-small molecule docking as a generative problem…

Determinantal point processes (DPPs) are well-suited for modeling repulsion and have proven useful in many applications where diversity is desired. While DPPs have many appealing properties, such as efficient sampling, learning the…

Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design…

The Bin Packing Problem (BPP) is a well-established combinatorial optimization (CO) problem. Since it has many applications in our daily life, e.g. logistics and resource allocation, people are seeking efficient bin packing algorithms. On…

Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein structure prediction via AlphaFold2, RoseTTAFold, ESMFold, and…

Cyclic peptides offer inherent advantages in pharmaceuticals. For example, cyclic peptides are more resistant to enzymatic hydrolysis compared to linear peptides and usually exhibit excellent stability and affinity. Although deep generative…

Click-through rate (CTR) prediction is a core task in recommender systems. Existing methods (IDRec for short) rely on unique identities to represent distinct users and items that have prevailed for decades. On one hand, IDRec often faces…

Prompt learning is an effective method to customize Vision-Language Models (VLMs) for various downstream tasks, involving tuning very few parameters of input prompt tokens. Recently, prompt pretraining in large-scale dataset (e.g.,…

In recent years, machine learning models have been increasingly applied to spectroscopic datasets for chemical and biomedical analysis. For their successful adoption, particularly in clinical and safety-critical settings, professionals and…

We present PepTune, a multi-objective discrete diffusion model for simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide…

Short peptides with antimicrobial activity have therapeutic potential for treating bacterial infections. Mechanisms of actions for antimicrobial peptides require binding the biological membrane of their target, which often represents a key…

The integration of visual inputs with large language models (LLMs) has led to remarkable advancements in multi-modal capabilities, giving rise to visual large language models (VLLMs). However, effectively harnessing VLLMs for intricate…

Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning…

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can…