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

Reinforcement learning with verifiable rewards (RLVR) has become a standard paradigm for post-training large language models. While Group Relative Policy Optimization (GRPO) is widely adopted, its coarse credit assignment uniformly…

Decision-making under distribution shift is a central challenge in reinforcement learning (RL), where training and deployment environments differ. We study this problem through the lens of robust Markov decision processes (RMDPs), which…

Denoising diffusion probabilistic models (DDPM) are a class of generative models which have recently been shown to produce excellent samples. We show that with a few simple modifications, DDPMs can also achieve competitive log-likelihoods…

Peptide de novo sequencing is a method used to reconstruct amino acid sequences from tandem mass spectrometry data without relying on existing protein sequence databases. Traditional deep learning approaches, such as Casanovo, mainly…

Because diffusion models have shown impressive performances in a number of tasks, such as image synthesis, there is a trend in recent works to prove (with certain assumptions) that these models have strong approximation capabilities. In…

Pocket representations play a vital role in various biomedical applications, such as druggability estimation, ligand affinity prediction, and de novo drug design. While existing geometric features and pretrained representations have…

Diffusion Policies have significantly advanced robotic manipulation tasks via imitation learning, but their application on resource-constrained mobile platforms remains challenging due to computational inefficiency and extensive memory…

Systems based on deep neural networks are vulnerable to adversarial attacks. Unrestricted adversarial attacks typically manipulate the semantic content of an image (e.g., color or texture) to create adversarial examples that are both…

Purpose: Biophysical tissue models are increasingly used in the interpretation of diffusion MRI (dMRI) data, with the potential to provide specific biomarkers of brain microstructural changes. However, the general Standard Model has…

Masked diffusion language models (MDLMs) offer the potential for parallel token generation, but most open-source MDLMs decode fewer than 5 tokens per model forward pass even with sophisticated sampling strategies, limiting their parallel…

Reinforcement learning with verifiable rewards has emerged as a promising paradigm for enhancing the reasoning capabilities of large language models particularly in mathematics. Current approaches in this domain present a clear trade-off:…

Forecasting the progression of neurodegenerative diseases, such as Parkinson's disease, is essential for effective long-term planning and personalized therapeutic intervention. Existing systems typically produce scalar clinical scores that…

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we…

Diffusion policies have achieved superior performance in imitation learning and offline reinforcement learning (RL) due to their rich expressiveness. However, the conventional diffusion training procedure requires samples from target…

Diffusion Policies are effective at learning closed-loop manipulation policies from human demonstrations but generalize poorly to novel arrangements of objects in 3D space, hurting real-world performance. To address this issue, we propose…

Proximal Policy Optimization (PPO) is widely used in continuous control due to its robustness and stable training, yet it remains sample-inefficient in tasks with expensive interactions and high-dimensional action spaces. This paper…

This study introduces the P5 model - a foundational method that utilizes reinforcement learning (RL) to augment control, effectiveness, and scalability in molecular dynamics simulations (MD). Our innovative strategy optimizes the sampling…

Language model (LM) post-training (or alignment) involves maximizing a reward function that is derived from preference annotations. Direct Preference Optimization (DPO) is a popular offline alignment method that trains a policy directly on…

Text-to-image diffusion models deliver high-quality images, yet aligning them with human preferences remains challenging. We revisit diffusion-based Direct Preference Optimization (DPO) for these models and identify a critical pathology:…

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…