Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic $\pi$-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million $\pi$-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

Large Language Models have demonstrated superior performance across a wide range of tasks, but they still exhibit undesirable errors due to incorrect knowledge learned from the training data. To avoid this, knowledge editing methods emerged to precisely edit the specific model knowledge via efficiently modifying a very small percentage of parameters. % However, those methods can lead to the problem of Specificity Failure: when the content related to the edited knowledge occurs in the context, it can inadvertently corrupt other pre-existing knowledge. However, those methods can lead to the problem of Specificity Failure, where the existing knowledge and capabilities are severely degraded due to editing. Our preliminary indicates that Specificity Failure primarily stems from the model's attention heads assigning excessive attention scores to entities related to the edited knowledge, thereby unduly focusing on specific snippets within the context, which we denote as the Attention Drift phenomenon. To mitigate such Attention Drift issue, we introduce a simple yet effective method Selective Attention Drift Restriction}(SADR), which introduces an additional regularization term during the knowledge editing process to restrict changes in the attention weight distribution, thereby preventing undue focus on the edited entity. Experiments on five frequently used strong LLMs demonstrate the effectiveness of our method, where SADR can significantly mitigate Specificity Failure in the predominant knowledge editing tasks.

The development of a generalist agent capable of solving a wide range of sequential decision-making tasks remains a significant challenge. We address this problem in a cross-agent setup where agents share the same observation space but differ in their action spaces. Our approach builds on the universal policy framework, which decouples policy learning into two stages: a diffusion-based planner that generates observation sequences and an inverse dynamics model that assigns actions to these plans. We propose a method for training the planner on a joint dataset composed of trajectories from all agents. This method offers the benefit of positive transfer by pooling data from different agents, while the primary challenge lies in adapting shared plans to each agent's unique constraints. We evaluate our approach on the BabyAI environment, covering tasks of varying complexity, and demonstrate positive transfer across agents. Additionally, we examine the planner's generalisation ability to unseen agents and compare our method to traditional imitation learning approaches. By training on a pooled dataset from multiple agents, our universal policy achieves an improvement of up to $42.20\%$ in task completion accuracy compared to a policy trained on a dataset from a single agent.

With the exponential growth of research facilitated by modern technology and improved accessibility, scientific discoveries have become increasingly fragmented within and across fields. This makes it challenging to assess the significance, novelty, incremental findings, and equivalent ideas between related works, particularly those from different research communities. Large language models (LLMs) have recently demonstrated strong quantitative and qualitative reasoning abilities, and multi-agent LLM debates have shown promise in handling complex reasoning tasks by exploring diverse perspectives and reasoning paths. Inspired by this, we introduce Tree-of-Debate (ToD), a framework which converts scientific papers into LLM personas that debate their respective novelties. To emphasize structured, critical reasoning rather than focusing solely on outcomes, ToD dynamically constructs a debate tree, enabling fine-grained analysis of independent novelty arguments within scholarly articles. Through experiments on scientific literature across various domains, evaluated by expert researchers, we demonstrate that ToD generates informative arguments, effectively contrasts papers, and supports researchers in their literature review.

Motor skill acquisition in fields like surgery, robotics, and sports involves learning complex task sequences through extensive training. Traditional performance metrics, like execution time and error rates, offer limited insight as they fail to capture the neural mechanisms underlying skill learning and retention. This study introduces directed functional connectivity (dFC), derived from electroencephalography (EEG), as a novel brain-based biomarker for assessing motor skill learning and retention. For the first time, dFC is applied as a biomarker to map the stages of the Fitts and Posner motor learning model, offering new insights into the neural mechanisms underlying skill acquisition and retention. Unlike traditional measures, it captures both the strength and direction of neural information flow, providing a comprehensive understanding of neural adaptations across different learning stages. The analysis demonstrates that dFC can effectively identify and track the progression through various stages of the Fitts and Posner model. Furthermore, its stability over a six-week washout period highlights its utility in monitoring long-term retention. No significant changes in dFC were observed in a control group, confirming that the observed neural adaptations were specific to training and not due to external factors. By offering a granular view of the learning process at the group and individual levels, dFC facilitates the development of personalized, targeted training protocols aimed at enhancing outcomes in fields where precision and long-term retention are critical, such as surgical education. These findings underscore the value of dFC as a robust biomarker that complements traditional performance metrics, providing a deeper understanding of motor skill learning and retention.

Data-efficient pretraining has shown tremendous potential to elevate scaling laws. This paper argues that effective pretraining data should be curated at the group level, treating a set of data points as a whole rather than as independent contributors. To achieve that, we propose Group-Level Data Influence Modeling (Group-MATES), a novel data-efficient pretraining method that captures and optimizes group-level data utility. Specifically, Group-MATES collects oracle group-level influences by locally probing the pretraining model with data sets. It then fine-tunes a relational data influence model to approximate oracles as relationship-weighted aggregations of individual influences. The fine-tuned model selects the data subset by maximizing its group-level influence prediction, with influence-aware clustering to enable efficient inference. Experiments on the DCLM benchmark demonstrate that Group-MATES achieves a 10% relative core score improvement on 22 downstream tasks over DCLM-Baseline and 5% over individual-influence-based methods, establishing a new state-of-the-art. Further analyses highlight the effectiveness of relational data influence models in capturing intricate interactions between data points.

Recent advancements in large language models (LLMs) have shown remarkable potential in automating machine learning tasks. However, existing LLM-based agents often struggle with low-diversity and suboptimal code generation. While recent work has introduced Monte Carlo Tree Search (MCTS) to address these issues, limitations persist in the quality and diversity of thoughts generated, as well as in the scalar value feedback mechanisms used for node selection. In this study, we introduce Introspective Monte Carlo Tree Search (I-MCTS), a novel approach that iteratively expands tree nodes through an introspective process that meticulously analyzes solutions and results from parent and sibling nodes. This facilitates a continuous refinement of the node in the search tree, thereby enhancing the overall decision-making process. Furthermore, we integrate a Large Language Model (LLM)-based value model to facilitate direct evaluation of each node's solution prior to conducting comprehensive computational rollouts. A hybrid rewarding mechanism is implemented to seamlessly transition the Q-value from LLM-estimated scores to actual performance scores. This allows higher-quality nodes to be traversed earlier. Applied to the various ML tasks, our approach demonstrates a 6% absolute improvement in performance compared to the strong open-source AutoML agents, showcasing its effectiveness in enhancing agentic AutoML systems. Resource available at https://github.com/jokieleung/I-MCTS

The pace of evolution of Large Language Models (LLMs) necessitates new approaches for rigorous and comprehensive evaluation. Traditional human annotation is increasingly impracticable due to the complexities and costs involved in generating high-quality, challenging problems. In this work, we introduce CHASE, a unified framework to synthetically generate challenging problems using LLMs without human involvement. For a given task, our approach builds a hard problem in a bottom-up manner from simpler components. Moreover, our framework decomposes the generation process into independently verifiable sub-tasks, thereby ensuring a high level of quality and correctness. We implement CHASE to create evaluation benchmarks across three diverse domains: (1) document-based question answering, (2) repository-level code completion, and (3) math reasoning. The performance of state-of-the-art LLMs on these synthetic benchmarks lies in the range of 40-60% accuracy, thereby demonstrating the effectiveness of our framework at generating challenging problems. We publicly release our benchmarks and code.

Empirical human-AI alignment aims to make AI systems act in line with observed human behavior. While noble in its goals, we argue that empirical alignment can inadvertently introduce statistical biases that warrant caution. This position paper thus advocates against naive empirical alignment, offering prescriptive alignment and a posteriori empirical alignment as alternatives. We substantiate our principled argument by tangible examples like human-centric decoding of language models.

Published as a conference paper at ICLR 2025S ELF-SUPERVISED M ONOCULAR D EPTH E STIMATION R OBUST TO R EFLECTIVE S URFACE L EVERAGED BY T RIPLET M INING Wonhyeok Choi 1,, Kyumin Hwang 1,, Wei Peng 2, Minwoo Choi 1, Sunghoon Im 1, Electrical Engineering and Computer Science 1, Psychiatry and Behavioral Sciences 2 Daegu Gyeongbuk Institute of Science and Technology 1, Stanford University 2 South Korea 1, USA 2 {smu06117,kyumin,subminu,sunghoonim} @dgist.ac.kr 1, wepeng@stanford.edu 2 A BSTRACT Self-supervised monocular depth estimation (SSMDE) aims to predict the dense depth map of a monocular image, by learning depth from RGB image sequences, eliminating the need for ground-truth depth labels. Although this approach simplifies data acquisition compared to supervised methods, it struggles with reflective surfaces, as they violate the assumptions of Lambertian reflectance, leading to inaccurate training on such surfaces. To tackle this problem, we propose a novel training strategy for an SSMDE by leveraging triplet mining to pinpoint reflective regions at the pixel level, guided by the camera geometry between different viewpoints. The proposed reflection-aware triplet mining loss specifically penalizes the inappropriate photometric error minimization on the localized reflective regions while preserving depth accuracy in non-reflective areas. We also incorporate a reflection-aware knowledge distillation method that enables a student model to selectively learn the pixel-level knowledge from reflective and non-reflective regions. Evaluation results on multiple datasets demonstrate that our method effectively enhances depth quality on reflective surfaces and outperforms state-of-the-art SSMDE baselines. This approach significantly simplifies data acquisition compared to traditional supervised methods (Fu et al., 2018; Lee et al., 2019; Bhat et al., 2021), which often involve high costs for annotation. As such, many SSMDE studies (Godard et al., 2019; Zhou et al., 2017; Garg et al., 2016; Guizilini et al., 2020) have explored its viability as a mainstay for applications such as autonomous driving, highlighting its potential in outdoor environments. Despite its advantages, SSMDE approaches typically challenge in accurate depth estimation on non-Lambertian surfaces such as mirrors, transparent objects, and specular surfaces. This difficulty primarily arises from the assumption of Lambertian reflectance (Basri & Jacobs, 2003) embedded in most SSMDE methods.