DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug optimization LLM-based generative model, enhancing the original drug across target objectives, while retains the beneficial chemical properties of the original drug. This work is comprised of two primary components: (1) DrugImprover: A framework tailored for improving robustness and efficiency in drug optimization. It includes a LLM designed for drug optimization and a novel Structured Policy Optimization (SPO) algorithm, which is theoretically grounded. This algorithm offers a unique perspective for fine-tuning the LLM-based generative model by aligning the improvement of the generated molecule with the input molecule under desired objectives. (2) A dataset of 1 million compounds, each with OEDOCK docking scores on 5 human proteins associated with cancer cells and 24 binding sites from SARS-CoV-2 virus. We conduct a comprehensive evaluation of SPO and demonstrate its effectiveness in improving the original drug across target properties. Our code and dataset will be publicly available at: https://github.com/xuefeng-cs/DrugImproverGPT.

Active Advantage-Aligned Online Reinforcement Learning with Offline Data

Online reinforcement learning (RL) enhances policies through direct interactions with the environment, but faces challenges related to sample efficiency. In contrast, offline RL leverages extensive pre-collected data to learn policies, but often produces suboptimal results due to limited data coverage. Recent efforts have sought to integrate offline and online RL in order to harness the advantages of both approaches. However, effectively combining online and offline RL remains challenging due to issues that include catastrophic forgetting, lack of robustness and sample efficiency. In an effort to address these challenges, we introduce A3 RL , a novel method that actively selects data from combined online and offline sources to optimize policy improvement. We provide theoretical guarantee that validates the effectiveness our active sampling strategy and conduct thorough empirical experiments showing that our method outperforms existing state-of-the-art online RL techniques that utilize offline data. Our code will be publicly available at: https://github.com/xuefeng-cs/A3RL.

Learning Task Representations from In-Context Learning

Large language models (LLMs) have demonstrated remarkable proficiency in in-context learning (ICL), where models adapt to new tasks through example-based prompts without requiring parameter updates. However, understanding how tasks are internally encoded and generalized remains a challenge. To address some of the empirical and technical gaps in the literature, we introduce an automated formulation for encoding task information in ICL prompts as a function of attention heads within the transformer architecture. This approach computes a single task vector as a weighted sum of attention heads, with the weights optimized causally via gradient descent. Our findings show that existing methods fail to generalize effectively to modalities beyond text. In response, we also design a benchmark to evaluate whether a task vector can preserve task fidelity in functional regression tasks. The proposed method successfully extracts task-specific information from in-context demonstrations and excels in both text and regression tasks, demonstrating its generalizability across modalities. Moreover, ablation studies show that our method's effectiveness stems from aligning the distribution of the last hidden state with that of an optimally performing in-context-learned model.

An Instrumental Value for Data Production and its Application to Data Pricing

How much value does a dataset or a data production process have to an agent who wishes to use the data to assist decision-making? This is a fundamental question towards understanding the value of data as well as further pricing of data. This paper develops an approach for capturing the instrumental value of data production processes, which takes two key factors into account: (a) the context of the agent's decision-making problem; (b) prior data or information the agent already possesses. We ''micro-found'' our valuation concepts by showing how they connect to classic notions of information design and signals in information economics. When instantiated in the domain of Bayesian linear regression, our value naturally corresponds to information gain. Based on our designed data value, we then study a basic monopoly pricing setting with a buyer looking to purchase from a seller some labeled data of a certain feature direction in order to improve a Bayesian regression model. We show that when the seller has the ability to fully customize any data request, she can extract the first-best revenue (i.e., full surplus) from any population of buyers, i.e., achieving first-degree price discrimination. If the seller can only sell data that are derived from an existing data pool, this limits her ability to customize, and achieving first-best revenue becomes generally impossible. However, we design a mechanism that achieves seller revenue at most $\log (\kappa)$ less than the first-best revenue, where $\kappa$ is the condition number associated with the data matrix. A corollary of this result is that the seller can extract the first-best revenue in the multi-armed bandits special case.

Enhancing Multi-Text Long Video Generation Consistency without Tuning: Time-Frequency Analysis, Prompt Alignment, and Theory

Despite the considerable progress achieved in the long video generation problem, there is still significant room to improve the consistency of the videos, particularly in terms of smoothness and transitions between scenes. We address these issues to enhance the consistency and coherence of videos generated with either single or multiple prompts. We propose the Time-frequency based temporal Attention Reweighting Algorithm (TiARA), which meticulously edits the attention score matrix based on the Discrete Short-Time Fourier Transform. Our method is supported by a theoretical guarantee, the first-of-its-kind for frequency-based methods in diffusion models. For videos generated by multiple prompts, we further investigate key factors affecting prompt interpolation quality and propose PromptBlend, an advanced prompt interpolation pipeline. The efficacy of our proposed method is validated via extensive experimental results, exhibiting consistent and impressive improvements over baseline methods. The code will be released upon acceptance.

Physical Informed Driving World Model

Autonomous driving requires robust perception models trained on high-quality, large-scale multi-view driving videos for tasks like 3D object detection, segmentation and trajectory prediction. While world models provide a cost-effective solution for generating realistic driving videos, challenges remain in ensuring these videos adhere to fundamental physical principles, such as relative and absolute motion, spatial relationship like occlusion and spatial consistency, and temporal consistency. To address these, we propose DrivePhysica, an innovative model designed to generate realistic multi-view driving videos that accurately adhere to essential physical principles through three key advancements: (1) a Coordinate System Aligner module that integrates relative and absolute motion features to enhance motion interpretation, (2) an Instance Flow Guidance module that ensures precise temporal consistency via efficient 3D flow extraction, and (3) a Box Coordinate Guidance module that improves spatial relationship understanding and accurately resolves occlusion hierarchies. Grounded in physical principles, we achieve state-of-the-art performance in driving video generation quality (3.96 FID and 38.06 FVD on the Nuscenes dataset) and downstream perception tasks. Our project homepage: https://metadrivescape.github.io/papers_project/DrivePhysica/page.html

Pysical Informed Driving World Model

Autonomous driving requires robust perception models trained on high-quality, large-scale multi-view driving videos for tasks like 3D object detection, segmentation and trajectory prediction. While world models provide a cost-effective solution for generating realistic driving videos, challenges remain in ensuring these videos adhere to fundamental physical principles, such as relative and absolute motion, spatial relationship like occlusion and spatial consistency, and temporal consistency. To address these, we propose DrivePhysica, an innovative model designed to generate realistic multi-view driving videos that accurately adhere to essential physical principles through three key advancements: (1) a Coordinate System Aligner module that integrates relative and absolute motion features to enhance motion interpretation, (2) an Instance Flow Guidance module that ensures precise temporal consistency via efficient 3D flow extraction, and (3) a Box Coordinate Guidance module that improves spatial relationship understanding and accurately resolves occlusion hierarchies. Grounded in physical principles, we achieve state-of-the-art performance in driving video generation quality (3.96 FID and 38.06 FVD on the Nuscenes dataset) and downstream perception tasks. Our project homepage: https://metadrivescape.github.io/papers_project/DrivePhysica/page.html

AV-Odyssey Bench: Can Your Multimodal LLMs Really Understand Audio-Visual Information?

Recently, multimodal large language models (MLLMs), such as GPT-4o, Gemini 1.5 Pro, and Reka Core, have expanded their capabilities to include vision and audio modalities. While these models demonstrate impressive performance across a wide range of audio-visual applications, our proposed DeafTest reveals that MLLMs often struggle with simple tasks humans find trivial: 1) determining which of two sounds is louder, and 2) determining which of two sounds has a higher pitch. Motivated by these observations, we introduce AV-Odyssey Bench, a comprehensive audio-visual benchmark designed to assess whether those MLLMs can truly understand the audio-visual information. This benchmark encompasses 4,555 carefully crafted problems, each incorporating text, visual, and audio components. To successfully infer answers, models must effectively leverage clues from both visual and audio inputs. To ensure precise and objective evaluation of MLLM responses, we have structured the questions as multiple-choice, eliminating the need for human evaluation or LLM-assisted assessment. We benchmark a series of closed-source and open-source models and summarize the observations. By revealing the limitations of current models, we aim to provide useful insight for future dataset collection and model development.

Unveiling the Statistical Foundations of Chain-of-Thought Prompting Methods

Chain-of-Thought (CoT) prompting and its variants have gained popularity as effective methods for solving multi-step reasoning problems using pretrained large language models (LLMs). In this work, we analyze CoT prompting from a statistical estimation perspective, providing a comprehensive characterization of its sample complexity. To this end, we introduce a multi-step latent variable model that encapsulates the reasoning process, where the latent variable encodes the task information. Under this framework, we demonstrate that when the pretraining dataset is sufficiently large, the estimator formed by CoT prompting is equivalent to a Bayesian estimator. This estimator effectively solves the multi-step reasoning problem by aggregating a posterior distribution inferred from the demonstration examples in the prompt. Moreover, we prove that the statistical error of the CoT estimator can be decomposed into two main components: (i) a prompting error, which arises from inferring the true task using CoT prompts, and (ii) the statistical error of the pretrained LLM. We establish that, under appropriate assumptions, the prompting error decays exponentially to zero as the number of demonstrations increases. Additionally, we explicitly characterize the approximation and generalization errors of the pretrained LLM. Notably, we construct a transformer model that approximates the target distribution of the multi-step reasoning problem with an error that decreases exponentially in the number of transformer blocks. Our analysis extends to other variants of CoT, including Self-Consistent CoT, Tree-of-Thought, and Selection-Inference, offering a broad perspective on the efficacy of these methods. We also provide numerical experiments to validate the theoretical findings.

Provable Statistical Rates for Consistency Diffusion Models

Diffusion models have revolutionized various application domains, including computer vision and audio generation. Despite the state-of-the-art performance, diffusion models are known for their slow sample generation due to the extensive number of steps involved. In response, consistency models have been developed to merge multiple steps in the sampling process, thereby significantly boosting the speed of sample generation without compromising quality. This paper contributes towards the first statistical theory for consistency models, formulating their training as a distribution discrepancy minimization problem. Our analysis yields statistical estimation rates based on the Wasserstein distance for consistency models, matching those of vanilla diffusion models. Additionally, our results encompass the training of consistency models through both distillation and isolation methods, demystifying their underlying advantage.