相关论文: Multi-Objective Latent Space Optimization of Gener…

Large Language Models (LLMs) have demonstrated remarkable in-context learning capabilities, enabling flexible utilization of limited historical information to play pivotal roles in reasoning, problem-solving, and complex pattern recognition…

Multi-objective optimization is key to solving many Engineering Design problems, where design parameters are optimized for several performance indicators. However, optimization results are highly dependent on how the designs are…

Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Generation of drug-like molecules with high binding affinity to target proteins remains a difficult and resource-intensive task in drug discovery. Existing approaches primarily employ reinforcement learning, Markov sampling, or deep…

The development of powerful natural language models have increased the ability to learn meaningful representations of protein sequences. In addition, advances in high-throughput mutagenesis, directed evolution, and next-generation…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

We consider the challenge of black-box optimization within hybrid discrete-continuous and variable-length spaces, a problem that arises in various applications, such as decision tree learning and symbolic regression. We propose DisCo-DSO…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

This paper proposes a learning aided gradient descent (LAGD) algorithm to solve the weighted sum rate (WSR) maximization problem for multiple-input single-output (MISO) beamforming. The proposed LAGD algorithm directly optimizes the…

Generative image modeling techniques such as GAN demonstrate highly convincing image generation result. However, user interaction is often necessary to obtain the desired results. Existing attempts add interactivity but require either…

While recent advances in generative latent spaces have driven substantial progress in single-image generation, the optimal latent space for novel view synthesis (NVS) remains largely unexplored. In particular, NVS requires geometrically…

When designing variational autoencoders (VAEs) or other types of latent space models, the dimensionality of the latent space is typically defined upfront. In this process, it is possible that the number of dimensions is under- or…

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

We study zeroth-order optimization where solutions must minimize a cost $d(s)$ while maintaining high probability under a complex generative prior $L(s)$ (e.g., a parameterized model). This reduces to sampling from a target distribution…

Vision-Language Models (VLMs) are rapidly replacing unimodal encoders in modern retrieval and recommendation systems. While their capabilities are well-documented, their robustness against adversarial manipulation in competitive ranking…

Large language models (LLMs) have been widely adopted in mathematical optimization in scientific scenarios for their extensive knowledge and advanced reasoning capabilities. Existing methods mainly focus on utilizing LLMs to solve…

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

Engineering design optimization requires an efficient combination of a 3D shape representation, an optimization algorithm, and a design performance evaluation method, which is often computationally expensive. We present a prompt evolution…

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…