Supervised machine learning techniques are increasingly being adopted to speed up electronic structure predictions, serving as alternatives to first-principles methods like Density Functional Theory (DFT). Although current DFT datasets mainly emphasize chemical properties and atomic forces, the precise prediction of electronic charge density is essential for accurately determining a system's total energy and ground state properties. In this study, we introduce a novel electronic charge density dataset named ECD, which encompasses 140,646 stable crystal geometries with medium-precision Perdew–Burke–Ernzerhof (PBE) functional data. Within this dataset, a subset of 7,147 geometries includes high-precision electronic charge density data calculated using the Heyd–Scuseria–Ernzerhof (HSE) functional in DFT. By designing various benchmark tasks for crystalline materials and emphasizing training with large-scale PBE data while fine-tuning with a smaller subset of high-precision HSE data, we demonstrate the efficacy of current machine learning models in predicting electronic charge densities.The ECD dataset and baseline models are open-sourced to support community efforts in developing new methodologies and accelerating materials design and applications.
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Supervised machine learning techniques are increasingly being adopted to speed up electronic structure predictions, serving as alternatives to first-principles methods like Density Functional Theory (DFT). Although current DFT datasets mainly emphasize chemical properties and atomic forces, the precise prediction of electronic charge density is essential for accurately determining a system's total energy and ground state properties. In this study, we introduce a novel electronic charge density dataset named ECD, which encompasses 140,646 stable crystal geometries with medium-precision Perdew–Burke–Ernzerhof (PBE) functional data. Within this dataset, a subset of 7,147 geometries includes high-precision electronic charge density data calculated using the Heyd–Scuseria–Ernzerhof (HSE) functional in DFT. By designing various benchmark tasks for crystalline materials and emphasizing training with large-scale PBE data while fine-tuning with a smaller subset of high-precision HSE data, we demonstrate the efficacy of current machine learning models in predicting electronic charge densities.The ECD dataset and baseline models are open-sourced to support community efforts in developing new methodologies and accelerating materials design and applications.
Applications · Computer Vision
The fusion of Large Language Models (LLMs) with vision models is pioneering new possibilities in user-interactive vision-language tasks. A notable application is reasoning segmentation, where models generate pixel-level segmentation masks by comprehending implicit meanings in human instructions. However, seamless human-AI interaction demands more than just object-level recognition; it requires understanding both objects and the functions of their detailed parts, particularly in multi-target scenarios. For example, when instructing a robot to \textit{“turn on the TV"}, there could be various ways to accomplish this command. Recognizing multiple objects capable of turning on the TV, such as the TV itself or a remote control (multi-target), provides more flexible options and aids in finding the optimized scenario. Furthermore, understanding specific parts of these objects, like the TV's button or the remote's button (part-level), is important for completing the action. Unfortunately, current reasoning segmentation datasets predominantly focus on a single target object-level reasoning, which limits the detailed recognition of an object's parts in multi-target contexts. To address this gap, we construct a large-scale dataset called Multi-target and Multi-granularity Reasoning (MMR). MMR comprises 194K complex and implicit instructions that consider multi-target, object-level, and part-level aspects, based on pre-existing image-mask sets. This dataset supports diverse and context-aware interactions by hierarchically providing object and part information. Moreover, we propose a straightforward yet effective framework for multi-target, object-level, and part-level reasoning segmentation. Experimental results on MMR show that the proposed method can reason effectively in multi-target and multi-granularity scenarios, while the existing reasoning segmentation model still has room for improvement. The dataset is available at \url{https://github.com/jdg900/MMR}.
Deep Learning · Large Language Models
Evaluating large language models (LLMs) in diverse and challenging scenarios is essential to align them with human preferences. To mitigate the prohibitive costs associated with human evaluations, utilizing a powerful LLM as a judge has emerged as a favored approach. Nevertheless, this methodology encounters several challenges, including substantial expenses, concerns regarding privacy and security, and reproducibility. In this paper, we propose a straightforward, replicable, and accurate automated evaluation method by leveraging a lightweight LLM as the judge, named RocketEval. Initially, we identify that the performance disparity between lightweight and powerful LLMs in evaluation tasks primarily stems from their ability to conduct comprehensive analyses, which is not easily enhanced through techniques such as chain-of-thought reasoning. By reframing the evaluation task as a multi-faceted Q\&A using an instance-specific checklist, we demonstrate that the limited judgment accuracy of lightweight LLMs is largely attributes to high uncertainty and positional bias. To address these challenges, we introduce an automated evaluation process grounded in checklist grading, which is designed to accommodate a variety of scenarios and questions. This process encompasses the creation of checklists, the grading of these checklists by lightweight LLMs, and the reweighting of checklist items to align with the supervised annotations. Our experiments carried out on the automated evaluation benchmarks, MT-Bench and WildBench datasets, reveal that RocketEval, when using $\textit{Gemma-2-2B}$ as the judge, achieves a high correlation (0.965) with human preferences, which is comparable to $\textit{GPT-4o}$. Moreover, RocketEval provides a cost reduction exceeding 50-fold for large-scale evaluation and comparison scenarios. Our code is available at https://github.com/Joinn99/RocketEval-ICLR.
Deep Learning · Large Language Models
LLM-based judges have emerged as a scalable alternative to human evaluation and are increasingly used to assess, compare, and improve models. However, the reliability of LLM-based judges themselves is rarely scrutinized. As LLMs become more advanced, their responses grow more sophisticated, requiring stronger judges to evaluate them. Existing benchmarks primarily focus on a judge’s alignment with human preferences, but often fail to account for more challenging tasks where crowdsourced human preference is a poor indicator of factual and logical correctness. To address this, we propose a novel evaluation framework to objectively evaluate LLM-based judges. Based on this framework, we propose JudgeBench, a benchmark for evaluating LLM-based judges on challenging response pairs spanning knowledge, reasoning, math, and coding. JudgeBench leverages a novel pipeline for converting existing difficult datasets into challenging response pairs with preference labels reflecting objective correctness. Our comprehensive evaluation on a collection of prompted judges, fine-tuned judges, multi-agent judges, and reward models shows that JudgeBench poses a significantly greater challenge than previous benchmarks, with many strong models (e.g. GPT-4o) performing just slightly better than random guessing. Overall, JudgeBench offers a reliable platform for assessing increasingly advanced LLM-based judges. Data and code are available at \url{https://github.com/ScalerLab/JudgeBench}.
Reinforcement Learning · Batch/Offline
In safe offline reinforcement learning, the objective is to develop a policy that maximizes cumulative rewards while strictly adhering to safety constraints, utilizing only offline data. Traditional methods often face difficulties in balancing these constraints, leading to either diminished performance or increased safety risks. We address these issues with a novel approach that begins by learning a conservatively safe policy through the use of Conditional Variational Autoencoders, which model the latent safety constraints. Subsequently, we frame this as a Constrained Reward-Return Maximization problem, wherein the policy aims to optimize rewards while complying with the inferred latent safety constraints. This is achieved by training an encoder with a reward-Advantage Weighted Regression objective within the latent constraint space. Our methodology is supported by theoretical analysis, including bounds on policy performance and sample complexity. Extensive empirical evaluation on benchmark datasets, including challenging autonomous driving scenarios, demonstrates that our approach not only maintains safety compliance but also excels in cumulative reward optimization, surpassing existing methods. Additional visualizations provide further insights into the effectiveness and underlying mechanisms of our approach.
Deep Learning · Large Language Models
Multi-modal Large Language Models (MLLMs) have exhibited impressive capability. However, recently many deficiencies of MLLMs have been found compared to human intelligence, $\textit{e.g.}$, hallucination. To drive the MLLMs study, the community dedicated efforts to building larger benchmarks with complex tasks. In this paper, we propose benchmarking an essential but usually overlooked intelligence: $\textbf{association}$, a human's basic capability to link observation and prior practice memory. To comprehensively investigate MLLM's performance on the association, we formulate the association task and devise a standard benchmark based on adjective and verb semantic concepts. Instead of costly data annotation and curation, we propose a convenient $\textbf{annotation-free}$ construction method transforming the general dataset for our association tasks. Simultaneously, we devise a rigorous data refinement process to eliminate confusion in the raw dataset. Building on this database, we establish three levels of association tasks: single-step, synchronous, and asynchronous associations. Moreover, we conduct a comprehensive investigation into the MLLMs' zero-shot association capabilities, addressing multiple dimensions, including three distinct memory strategies, both open-source and closed-source MLLMs, cutting-edge Mixture-of-Experts (MoE) models, and the involvement of human experts. Our systematic investigation shows that current open-source MLLMs consistently exhibit poor capability in our association tasks, even the currently state-of-the-art GPT-4V(vision) also has a significant gap compared to humans. We believe our benchmark would pave the way for future MLLM studies. $\textit{Our data and code are available at:} https://mvig-rhos.com/llm_inception.
Deep Learning · Large Language Models
Recent advancements in integrating large language models (LLMs) with application programming interfaces (APIs) have gained significant interest in both academia and industry. Recent work demonstrates that these API-based agents exhibit relatively strong autonomy and planning capabilities. However, their ability to handle multi-dimensional difficulty levels, diverse task types, and real-world demands remains unknown. In this paper, we introduce ShortcutsBench, a large-scale benchmark for the comprehensive evaluation of API-based agents in solving real-world complex tasks. ShortcutsBench includes a wealth of real APIs from Apple Inc., refined user queries, human-annotated high-quality action sequences, detailed parameter filling values, and parameters requesting necessary input from the system or user. We put in significant effort in collecting and processing the data. We revealed how existing benchmarks / datasets struggle to accommodate the advanced reasoning capabilities of existing more intelligent LLMs. Moreover, our extensive evaluation of agents built with 5 leading open-source (size >= 57B) and 5 closed-source LLMs (e.g. Gemini-1.5-Pro and GPT-4o-mini) reveals significant limitations of existing API-based agents in the whole process of handling complex queries related to API selection, parameter filling, and requesting necessary input from the system and the user. These findings highlight the great challenges that API-based agents face in effectively fulfilling real and complex user queries. All datasets, code, experimental logs, and results are available at \url{https://anonymous.4open.science/r/ShortcutsBench}.
Theory · Domain Adaptation and Transfer Learning
Source-free domain adaptation (SFDA) involves adapting a model originally trained using a labeled dataset (source domain) to perform effectively on an unlabeled dataset (target domain) without relying on any source data during adaptation. This adaptation is especially crucial when significant disparities in data distributions exist between the two domains and when there are privacy concerns regarding the source model's training data. The absence of access to source data during adaptation makes it challenging to analytically estimate the domain gap. To tackle this issue, various techniques have been proposed, such as unsupervised clustering, contrastive learning, and continual learning. In this paper, we first conduct an extensive theoretical analysis of SFDA based on contrastive learning, primarily because it has demonstrated superior performance compared to other techniques. Motivated by the obtained insights, we then introduce a straightforward yet highly effective latent augmentation method tailored for contrastive SFDA. This augmentation method leverages the dispersion of latent features within the neighborhood of the query sample, guided by the source pre-trained model, to enhance the informativeness of positive keys. Our approach, based on a single InfoNCE-based contrastive loss, outperforms state-of-the-art SFDA methods on widely recognized benchmark datasets.
Deep Learning · Self-Supervised Learning
The recent breakthroughs in natural language processing for model pretraining on large quantities of data have opened the way for similar foundation models in computer vision. These models could greatly simplify the use of images in any system by producing all-purpose visual features, i.e., features that work across image distributions and tasks without finetuning. This work shows that existing pretraining methods, especially self-supervised methods, can produce such features if trained on enough curated data from diverse sources. We revisit existing approaches and combine different techniques to scale our pretraining in terms of data and model size. Most of the technical contributions aim at accelerating and stabilizing the training at scale. In terms of data, we propose an automatic pipeline to build a dedicated, diverse, and curated image dataset instead of uncurated data, as typically done in the self-supervised literature. In terms of models, we train a ViT model with 1B parameters and distill it into a series of smaller models that surpass the best available all-purpose features, OpenCLIP on most of the benchmarks at image and pixel levels.
Deep Learning · Large Language Models
In this paper, we present the Draw-and-Understand framework, exploring how to integrate visual prompting understanding capabilities into Multimodal Large Language Models (MLLMs). Visual prompts allow users to interact through multi-modal instructions, enhancing the models' interactivity and fine-grained image comprehension. In this framework, we propose a general architecture adaptable to different pre-trained MLLMs, enabling it to recognize various types of visual prompts (such as points, bounding boxes, and free-form shapes) alongside language understanding. Additionally, we introduce MDVP-Instruct-Data, a multi-domain dataset featuring 1.2 million image-visual prompt-text triplets, including natural images, document images, scene text images, mobile/web screenshots, and remote sensing images. Building on this dataset, we introduce MDVP-Bench, a challenging benchmark designed to evaluate a model's ability to understand visual prompting instructions. The experimental results demonstrate that our framework can be easily and effectively applied to various MLLMs, such as SPHINX-X and LLaVA. After training with MDVP-Instruct-Data and image-level instruction datasets, our models exhibit impressive multimodal interaction capabilities and pixel-level understanding, while maintaining their image-level visual perception performance.
Applications · Everything Else
General virtual agents need to handle multimodal observations, master complex action spaces, and self-improve in dynamic, open-domain environments. However, existing environments are often domain-specific and require complex setups, which limits agent development and evaluation in real-world settings. As a result, current evaluations lack in-depth analyses that decompose fundamental agent capabilities. We introduce AgentStudio, a trinity of environments, tools, and benchmarks to address these issues. AgentStudio provides a lightweight, interactive environment with highly generic observation and action spaces, e.g., video observations and GUI/API actions. It integrates tools for creating online benchmark tasks, annotating GUI elements, and labeling actions in videos. Based on our environment and tools, we curate an online task suite that benchmarks both GUI interactions and function calling with efficient auto-evaluation. We also reorganize existing datasets and collect new ones using our tools to establish three datasets: GroundUI, IDMBench, and CriticBench. These datasets evaluate fundamental agent abilities, including GUI grounding, learning from videos, and success detection, pointing to the desiderata for robust, general, and open-ended virtual agents.
Applications · Everything Else
Large language models (LLMs) are driving substantial advancements in software engineering, with successful applications like Copilot and Cursor transforming real-world development practices. However, current research predominantly focuses on the early stages of development, such as code generation, while overlooking the post-development phases that are crucial to user experience. To explore the potential of LLMs in this direction, we propose OpenRCA, a benchmark dataset and evaluation framework for assessing LLMs’ ability to identify the root cause of software failures. OpenRCA includes 335 failures from three enterprise software systems, along with over 68 GB of telemetry data (logs, metrics, and traces). Given a failure case and its associated telemetry, the LLM is tasked to identify the root cause that triggered the failure, requiring comprehension of software dependencies and reasoning over heterogeneous, long-context telemetry data. Our results show substantial room for improvement, as current models can only handle the simplest cases. Even with the specially designed RCA-agent, the best-performing model, Claude 3.5, solved only 11.34% failure cases. Our work paves the way for future research in this direction.
Applications · Computer Vision
Recent advances in text-to-image generation have achieved impressive aesthetic quality, making these models usable for both personal and commercial purposes. However, in the fields of marketing and advertising, images are often created to be more engaging, as reflected in user behaviors such as increasing clicks, likes, and purchases, in addition to being aesthetically pleasing. To this end, we introduce the challenge of optimizing the image generation process for improved viewer engagement. In order to study image engagement and utility in real-world marketing scenarios, we collect *EngagingImageNet*, the first large-scale dataset of images, along with associated user engagement metrics. Further, we find that existing image evaluation metrics like aesthetics, CLIPScore, PickScore, ImageReward, *etc.* are unable to capture viewer engagement. To address the lack of reliable metrics for assessing image utility, we use the *EngagingImageNet* dataset to train *EngageNet*, an engagement-aware Vision Language Model (VLM) that predicts viewer engagement of images by leveraging contextual information about the tweet content, enterprise details, and posting time. We then explore methods to enhance the engagement of text-to-image models, making initial strides in this direction. These include conditioning image generation on improved prompts, supervised fine-tuning of stable diffusion on high-performing images, and reinforcement learning to align stable diffusion with *EngageNet*-based reward signals, all of which lead to the generation of images with higher viewer engagement. Finally, we propose the *Engagement Arena*, to benchmark text-to-image models based on their ability to generate engaging images, using *EngageNet* as the evaluator, thereby encouraging the research community to measure further advances in the engagement of text-to-image modeling. These contributions provide a new pathway for advancing utility-driven image generation, with significant implications for the commercial application of image generation. We have released our code and dataset on [behavior-in-the-wild.github.io/image-engagement](https://behavior-in-the-wild.github.io/image-engagement).
Deep Learning · Sequential Models, Time series
In time-series classification, interpretable models can bring additional insights but be outperformed by deep models since human-understandable features have limited expressivity and flexibility. In this work, we present InterpGN, a framework that integrates an interpretable model and a deep neural network. Within this framework, we introduce a novel gating function design based on the confidence of the interpretable expert, preserving interpretability for samples where interpretable features are significant while also identifying samples that require additional expertise. For the interpretable expert, we incorporate shapelets to effectively model shape-level features for time-series data. We introduce a variant of Shapelet Transforms to build logical predicates using shapelets. Our proposed model achieves comparable performance with state-of-the-art deep learning models while additionally providing interpretable classifiers for various benchmark datasets. We further show that our models improve on quantitative shapelet quality and interpretability metrics over existing shapelet-learning formulations. Finally, we show that our models can integrate additional advanced architectures and be applied to real-world tasks beyond standard benchmarks such as the MIMIC-III and time series extrinsic regression datasets.
Diffusion models, the most popular generative paradigm so far, can inject conditional information into the generation path to guide the latent towards desired directions. However, existing text-to-image diffusion models often fail to maintain high image quality and high prompt-image alignment for those challenging prompts. To mitigate this issue and enhance existing pretrained diffusion models, we mainly made three contributions in this paper. First, we propose **diffusion self-reflection** that alternately performs denoising and inversion and demonstrate that such diffusion self-reflection can leverage the guidance gap between denoising and inversion to capture prompt-related semantic information with theoretical and empirical evidence. Second, motivated by theoretical analysis, we derive Zigzag Diffusion Sampling (Z-Sampling), a novel self-reflection-based diffusion sampling method that leverages the guidance gap between denosing and inversion to accumulate semantic information step by step along the sampling path, leading to improved sampling results. Moreover, as a plug-and-play method, Z-Sampling can be generally applied to various diffusion models (e.g., accelerated ones and Transformer-based ones) with very limited coding and computational costs. Third, our extensive experiments demonstrate that Z-Sampling can generally and significantly enhance generation quality across various benchmark datasets, diffusion models, and performance evaluation metrics. For example, DreamShaper with Z-Sampling can self-improve with the HPSv2 winning rate up to **94%** over the original results. Moreover, Z-Sampling can further enhance existing diffusion models combined with other orthogonal methods, including Diffusion-DPO. The code is publicly available at[github.com/xie-lab-ml/Zigzag-Diffusion-Sampling](https://github.com/xie-lab-ml/Zigzag-Diffusion-Sampling).
Dense document embeddings are central to neural retrieval. The dominant paradigm is to train and construct embeddings by running encoders directly on individual documents. In this work, we argue that these embeddings, while effective, are implicitly out-of-context for targeted use cases of retrieval, and that a contextualized document embedding should take into account both the document and neighboring documents in context - analogous to contextualized word embeddings. We propose two complementary methods for contextualized document embeddings: first, an alternative contrastive learning objective that explicitly incorporates the document neighbors into the intra-batch contextual loss; second, a new contextual architecture that explicitly encodes neighbor document information into the encoded representation. Results show that both methods achieve better performance than biencoders in several settings, with differences especially pronounced out-of-domain. We achieve state-of-the-art results on the MTEB benchmark with no hard negative mining, score distillation, dataset-specific instructions, intra-GPU example-sharing, or extremely large batch sizes. Our method can be applied to improve performance on any contrastive learning dataset and any biencoder.
Deep Learning · Large Language Models
Language models are aligned to emulate the collective voice of many, resulting in outputs that align with no one in particular. Steering LLMs away from generic output is possible through supervised finetuning or RLHF, but requires prohibitively large datasets for new ad-hoc tasks. We argue that it is instead possible to align an LLM to a specific setting by leveraging a very small number ($<10$) of demonstrations as feedback. Our method, Demonstration ITerated Task Optimization (DITTO), directly aligns language model outputs to a user's demonstrated behaviors. Derived using ideas from online imitation learning, DITTO cheaply generates online comparison data by treating users' demonstrations as preferred over output from the LLM and its intermediate checkpoints. We evaluate DITTO's ability to learn fine-grained style and task alignment across domains such as news articles, emails, and blog posts. Additionally, we conduct a user study soliciting a range of demonstrations from participants ($N=16$). Across our benchmarks and user study, we find that win-rates for DITTO outperform few-shot prompting, supervised fine-tuning, and other self-play methods by an average of 19\% points. By using demonstrations as feedback directly, DITTO offers a novel method for effective customization of LLMs.
Social Aspects · Privacy-preserving Statistics and Machine Learning
Aligning Large Language Models (LLMs) with human values and away from undesirable behaviors (such as hallucination) has become increasingly important. Recently, steering LLMs towards a desired behavior via activation editing has emerged as an effective method to mitigate harmful generations at inference-time. Activation editing modifies LLM representations by preserving information from positive demonstrations (e.g., truthful) and minimising information from negative demonstrations (e.g., hallucinations). When these demonstrations come from a private dataset, the aligned LLM may leak private information contained in those private samples. In this work, we present the first study of aligning LLM behavior with private datasets. Our work proposes the \textit{\underline{P}rivate \underline{S}teering for LLM \underline{A}lignment (PSA)} algorithm to edit LLM activations with differential privacy (DP) guarantees. We conduct extensive experiments on seven different benchmarks with open-source LLMs of different sizes (0.5B to 7B) and model families (LlaMa and Qwen). Our results show that PSA achieves DP guarantees for LLM alignment with minimal loss in performance, including alignment metrics, open-ended text generation quality, and general-purpose reasoning. We also develop the first Membership Inference Attack (MIA) for evaluating and auditing the empirical privacy for the problem of LLM steering via activation editing. Our attack is tailored for activation editing and relies solely on the generated texts without their associated probabilities. Our experiments support the theoretical guarantees by showing improved guarantees for our \textit{PSA} algorithm compared to several existing non-private techniques.
Deep Learning · Large Language Models
The rise of large language models (LLMs) has created a significant disparity: industrial research labs with their computational resources, expert teams, and advanced infrastructures, can effectively fine-tune LLMs, while individual developers and small organizations face barriers due to limited resources to effectively explore the experiment space. In this paper, we aim to bridge this gap by presenting a comprehensive study on supervised fine-tuning of LLMs using instruction-tuning datasets spanning diverse knowledge domains and skills. We focus on small-sized LLMs (3B to 7B parameters) for their cost-efficiency and accessibility. We explore various training configurations and strategies across four open-source pre-trained models. We provide detailed documentation of these configurations, revealing findings that challenge several common training practices, including hyperparameter recommendations from TULU and phased training recommended by Orca. The code used for the experiments can be found here: https://github.com/instructlab/training.Key insights from our work include: (i) larger batch sizes paired with lower learning rates lead to improved model performance on benchmarks such as MMLU, MTBench, and Open LLM Leaderboard; (ii) early-stage training dynamics, such as lower gradient norms and higher loss values, are strong indicators of better final model performance, allowing for early termination of sub-optimal runs and significant computational savings; (iii) through a thorough exploration of hyperparameters like warmup steps and learning rate schedules, we provide guidance for practitioners and find that certain simplifications do not compromise performance; and (iv) we observe no significant difference in performance between phased (sequentially training on data divided into phases) and stacked (training on the entire dataset at once) strategies, but stacked training is simpler and more sample efficient. With these findings holding robustly across datasets as well as model families and sizes, we hope this study serves as a guide for practitioners fine-tuning small LLMs and promotes a more inclusive research environment for LLM development.