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.

Communication-Efficient Collaborative Heterogeneous Bandits in Networks

The multi-agent multi-armed bandit problem has been studied extensively due to its ubiquity in many real-life applications, such as online recommendation systems and wireless networking. We consider the setting where agents should minimize their group regret while collaborating over a given graph via some communication protocol and where each agent is given a different set of arms. Previous literature on this problem only considered one of the two desired features separately: agents with the same arm set communicate over a general graph, or agents with different arm sets communicate over a fully connected graph. In this work, we introduce a more general problem setting that encompasses all the desired features. For this novel setting, we first provide a rigorous regret analysis for the standard flooding protocol combined with the UCB policy. Then, to mitigate the issue of high communication costs incurred by flooding, we propose a new protocol called Flooding with Absorption (FWA). We provide a theoretical analysis of the regret bound and intuitions on the advantages of using FWA over flooding. Lastly, we verify empirically that using FWA leads to significantly lower communication costs despite minimal regret performance loss compared to flooding.

Large Language Models Are Reasoning Teachers

Language models (LMs) have demonstrated remarkable performance on downstream tasks, using in-context exemplars or human instructions. Recent works have shown that chain-of-thought (CoT) prompting can elicit models to solve complex reasoning tasks, step-by-step. However, the efficacy of prompt-based CoT methods is restricted to very large LMs such as GPT-3 (175B), thus limiting deployability. In this paper, we revisit the fine-tuning approach to enable complex reasoning in smaller LMs, optimized to efficiently perform a specific task. We propose Fine-tune-CoT, a method that leverages the capabilities of very large LMs to generate reasoning samples and teach smaller models via fine-tuning. We evaluate our method on publicly available LMs across a wide range of complex tasks and model sizes. We find that Fine-tune-CoT enables substantial reasoning capability in small models, whereas previous prompt-based baselines exhibit near-random performance. Student models can even outperform the teacher in some tasks while reducing model size requirements by several orders of magnitude. We conduct extensive ablations and sample studies to understand the reasoning capabilities of student models. We also identify several important nuances that have been overlooked in concurrent fine-tuning works on CoT and address them in our analysis.