Conditional Synthesis of 3D Molecules with Time Correction Sampler

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.

Automated Filtering of Human Feedback Data for Aligning Text-to-Image Diffusion Models

Fine-tuning text-to-image diffusion models with human feedback is an effective method for aligning model behavior with human intentions. However, this alignment process often suffers from slow convergence due to the large size and noise present in human feedback datasets. In this work, we propose FiFA, a novel automated data filtering algorithm designed to enhance the fine-tuning of diffusion models using human feedback datasets with direct preference optimization (DPO). Specifically, our approach selects data by solving an optimization problem to maximize three components: preference margin, text quality, and text diversity. The concept of preference margin is used to identify samples that contain high informational value to address the noisy nature of feedback dataset, which is calculated using a proxy reward model. Additionally, we incorporate text quality, assessed by large language models to prevent harmful contents, and consider text diversity through a k-nearest neighbor entropy estimator to improve generalization. Finally, we integrate all these components into an optimization process, with approximating the solution by assigning importance score to each data pair and selecting the most important ones. As a result, our method efficiently filters data automatically, without the need for manual intervention, and can be applied to any large-scale dataset. Experimental results show that FiFA significantly enhances training stability and achieves better performance, being preferred by humans 17% more, while using less than 0.5% of the full data and thus 1% of the GPU hours compared to utilizing full human feedback datasets.

BAPO: Base-Anchored Preference Optimization for Personalized Alignment in Large Language Models

While learning to align Large Language Models (LLMs) with human preferences has shown remarkable success, aligning these models to meet the diverse user preferences presents further challenges in preserving previous knowledge. This paper examines the impact of personalized preference optimization on LLMs, revealing that the extent of knowledge loss varies significantly with preference heterogeneity. Although previous approaches have utilized the KL constraint between the reference model and the policy model, we observe that they fail to maintain general knowledge and alignment when facing personalized preferences. To this end, we introduce Base-Anchored Preference Optimization (BAPO), a simple yet effective approach that utilizes the initial responses of reference model to mitigate forgetting while accommodating personalized alignment. BAPO effectively adapts to diverse user preferences while minimally affecting global knowledge or general alignment. Our experiments demonstrate the efficacy of BAPO in various setups.