相关论文: Fine-tuning Pocket-Aware Diffusion Models via Deno…

Diffusion models have achieved promising results for Structure-Based Drug Design (SBDD). Nevertheless, high-quality protein subpocket and ligand data are relatively scarce, which hinders the models' generation capabilities. Recently, Direct…

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

Diffusion policies, widely adopted in decision-making scenarios such as robotics, gaming and autonomous driving, are capable of learning diverse skills from demonstration data due to their high representation power. However, the sub-optimal…

Diffusion models are a class of flexible generative models trained with an approximation to the log-likelihood objective. However, most use cases of diffusion models are not concerned with likelihoods, but instead with downstream objectives…

Few-step diffusion models enable efficient high-resolution image synthesis but struggle to align with specific downstream objectives due to limitations of existing reinforcement learning (RL) methods in low-step regimes with limited state…

Generating molecules that bind to specific protein targets via diffusion models has shown good promise for structure-based drug design and molecule optimization. Especially, the diffusion models with binding interaction guidance enables…

Latent diffusion models are the state-of-the-art for synthetic image generation. To align these models with human preferences, training the models using reinforcement learning on human feedback is crucial. Black et. al 2024 introduced…

Molecular optimization, aimed at improving binding affinity or other molecular properties, is a crucial task in drug discovery that often relies on the expertise of medicinal chemists. Recently, deep learning-based 3D generative models…

Diffusion Probabilistic Models (DPMs) have achieved great success in image generation but suffer from high inference latency due to their iterative denoising nature. Motivated by the evolving feature dynamics across the denoising…

Recently, 3D vision-based diffusion policies have shown strong capability in learning complex robotic manipulation skills. However, a common architectural mismatch exists in these models: a tiny yet efficient point-cloud encoder is often…

Diffusion language models, as a promising alternative to traditional autoregressive (AR) models, enable faster generation and richer conditioning on bidirectional context. However, they suffer from a key discrepancy between training and…

Recently, state space models (SSM), particularly Mamba, have attracted significant attention from scholars due to their ability to effectively balance computational efficiency and performance. However, most existing visual Mamba methods…

In recent years, large-scale pre-trained diffusion models have demonstrated their outstanding capabilities in image and video generation tasks. However, existing models tend to produce visual objects commonly found in the training dataset,…

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

In this paper, we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually…

In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and…

Direct Preference Optimization (DPO) aligns text-to-image (T2I) generation models with human preferences using pairwise preference data. Although substantial resources are expended in collecting and labeling datasets, a critical aspect is…

Diffusion-based visuomotor policies perform well in robotic manipulation, yet current methods still inherit image-generation-style decoders and multi-step sampling. We revisit this design from a frequency-domain perspective. Robot action…

De novo molecular design has extensive applications in drug discovery and materials science. The vast chemical space renders direct molecular searches computationally prohibitive, while traditional experimental screening is both time- and…

Diffusion large language models (dLLMs) are promising alternatives to autoregressive large language models (AR-LLMs), as they potentially allow higher inference throughput. Reinforcement learning (RL) is a crucial component for dLLMs to…