OpenRaiser/Intern-Atlas huggingface dataset:
ReGen: Generative Robot Simulation via Inverse Design
Venue: Conference ICLR 2025
Year: 2025

Simulation plays a key role in scaling robot learning and validating policies, but constructing simulations remains a labor-intensive process. This paper introduces ReGen, a generative simulation framework that automates simulation design via inverse design. Given a robot's behavior -- such as a motion trajectory or an objective function -- and its textual description, ReGen infers plausible scenarios and environments that could have caused the behavior. ReGen leverages large language models to synthesize scenarios by expanding a directed graph that encodes cause-and-effect relationships, relevant entities, and their properties. This structured graph is then translated into a symbolic program, which configures and executes a robot simulation environment. Our framework supports (i) augmenting simulations based on ego-agent behaviors, (ii) controllable, counterfactual scenario generation, (iii) reasoning about agent cognition and mental states, and (iv) reasoning with distinct sensing modalities, such as braking due to faulty GPS signals. We demonstrate ReGen in autonomous driving and robot manipulation tasks, generating more diverse, complex simulated environments compared to existing simulations with high success rates, and enabling controllable generation for corner cases. This approach enhances the validation of robot policies and supports data or simulation augmentation, advancing scalable robot learning for improved generalization and robustness. We provide code and example videos at: https://regen-sim.github.io/
Mini-batch Coresets for Memory-efficient Language Model Training on Data Mixtures
Venue: Conference ICLR 2025
Year: 2025

Training with larger mini-batches improves the convergence rate and can yield superior performance. However, training with large mini-batches becomes prohibitive for Large Language Models (LLMs), due to the large GPU memory requirement. To address this problem, an effective approach is finding small mini-batch coresets that closely match the gradient of larger mini-batches. However, this approach becomes infeasible and ineffective for LLMs, due to the highly imbalanced mixture of sources in language data, use of the Adam optimizer, and the very large gradient dimensionality of LLMs. In this work, we address the above challenges by proposing Coresets for Training LLMs (CoLM). First, we show that mini-batch coresets found by gradient matching do not contain representative examples of the small sources w.h.p., and thus including all examples of the small sources in the mini-batch coresets is crucial for optimal performance. Second, we normalize the gradients by their historical exponential to find mini-batch coresets for training with Adam. Finally, we leverage zeroth-order methods to find smooth gradient of the last V-projection matrix and sparsify it to keep the dimensions with the largest normalized gradient magnitude. We apply CoLM to fine-tuning Phi-2, Phi-3, Zephyr, and Llama-3 models with LoRA on MathInstruct and SuperGLUE benchmark. Remarkably, CoLM reduces the memory requirement of fine-tuning by 2x and even outperforms training with 4x larger mini-batches. Moreover, CoLM seamlessly integrates with existing memory-efficient training methods like LoRA, further reducing the memory requirements of training LLMs. Our code is available at https://github.com/BigML-CS-UCLA/CoLM.
Are Large Vision Language Models Good Game Players?
Venue: Conference ICLR 2025
Year: 2025

Large Vision Language Models (LVLMs) have demonstrated remarkable abilities in understanding and reasoning about both visual and textual information. However, existing evaluation methods for LVLMs, primarily based on benchmarks like Visual Question Answering and image captioning, often fail to capture the full scope of LVLMs' capabilities. These benchmarks are limited by issues such as inadequate assessment of detailed visual perception, data contamination, and a lack of focus on multi-turn reasoning. To address these challenges, we propose \method{}, a game-based evaluation framework designed to provide a comprehensive assessment of LVLMs' cognitive and reasoning skills in structured environments. \method{} uses a set of games to evaluate LVLMs on four core tasks: Perceiving, Question Answering, Rule Following, and End-to-End Playing, with each target task designed to assess specific abilities, including visual perception, reasoning, decision-making, etc. Based on this framework, we conduct extensive experiments that explore the limitations of current LVLMs, such as handling long structured outputs and perceiving detailed and dense elements. Code and data are publicly available at https://github.com/xinke-wang/LVLM-Playground.
Physics-informed Temporal Difference Metric Learning for Robot Motion Planning
Venue: Conference ICLR 2025
Year: 2025

The motion planning problem involves finding a collision-free path from a robot's starting to its target configuration. Recently, self-supervised learning methods have emerged to tackle motion planning problems without requiring expensive expert demonstrations. They solve the Eikonal equation for training neural networks and lead to efficient solutions. However, these methods struggle in complex environments because they fail to maintain key properties of the Eikonal equation, such as optimal value functions and geodesic distances. To overcome these limitations, we propose a novel self-supervised temporal difference metric learning approach that solves the Eikonal equation more accurately and enhances performance in solving complex and unseen planning tasks. Our method enforces Bellman's principle of optimality over finite regions, using temporal difference learning to avoid spurious local minima while incorporating metric learning to preserve the Eikonal equation's essential geodesic properties. We demonstrate that our approach significantly outperforms existing self-supervised learning methods in handling complex environments and generalizing to unseen environments, with robot configurations ranging from 2 to 12 degrees of freedom (DOF).
Select before Act: Spatially Decoupled Action Repetition for Continuous Control
Venue: Conference ICLR 2025
Year: 2025

Reinforcement Learning (RL) has achieved remarkable success in various continuous control tasks, such as robot manipulation and locomotion. Different to mainstream RL which makes decisions at individual steps, recent studies have incorporated action repetition into RL, achieving enhanced action persistence with improved sample efficiency and superior performance. However, existing methods treat all action dimensions as a whole during repetition, ignoring variations among them. This constraint leads to inflexibility in decisions, which reduces policy agility with inferior effectiveness. In this work, we propose a novel repetition framework called SDAR, which implements Spatially Decoupled Action Repetition through performing closed-loop act-or-repeat selection for each action dimension individually. SDAR achieves more flexible repetition strategies, leading to an improved balance between action persistence and diversity. Compared to existing repetition frameworks, SDAR is more sample efficient with higher policy performance and reduced action fluctuation. Experiments are conducted on various continuous control scenarios, demonstrating the effectiveness of spatially decoupled repetition design proposed in this work.
Dist Loss: Enhancing Regression in Few-Shot Region through Distribution Distance Constraint
Venue: Conference ICLR 2025
Year: 2025

Imbalanced data distributions are prevalent in real-world scenarios, posing significant challenges in both imbalanced classification and imbalanced regression tasks. They often cause deep learning models to overfit in areas of high sample density (many-shot regions) while underperforming in areas of low sample density (few-shot regions). This characteristic restricts the utility of deep learning models in various sectors, notably healthcare, where areas with few-shot data hold greater clinical relevance. While recent studies have shown the benefits of incorporating distribution information in imbalanced classification tasks, such strategies are rarely explored in imbalanced regression. In this paper, we address this issue by introducing a novel loss function, termed Dist Loss, designed to minimize the distribution distance between the model's predictions and the target labels in a differentiable manner, effectively integrating distribution information into model training. Dist Loss enables deep learning models to regularize their output distribution during training, effectively enhancing their focus on few-shot regions. We have conducted extensive experiments across three datasets spanning computer vision and healthcare: IMDB-WIKI-DIR, AgeDB-DIR, and ECG-Ka-DIR. The results demonstrate that Dist Loss effectively mitigates the negative impact of imbalanced data distribution on model performance, achieving state-of-the-art results in sparse data regions. Furthermore, Dist Loss is easy to integrate, complementing existing methods.
Scaling up Masked Diffusion Models on Text
Venue: Conference ICLR 2025
Year: 2025

Masked diffusion models (MDMs) have shown promise in language modeling, yet their scalability and effectiveness in core language tasks, such as text generation and language understanding, remain underexplored. This paper establishes the first scaling law for MDMs, demonstrating a scaling rate comparable to autoregressive models (ARMs) and a relatively small compute gap. Motivated by their scalability, we train a family of MDMs with up to 1.1 billion (B) parameters to systematically evaluate their performance against ARMs of comparable or larger sizes. Fully leveraging the probabilistic formulation of MDMs, we propose a simple yet effective unsupervised classifier-free guidance that effectively exploits large-scale unpaired data, boosting performance for conditional inference. In language understanding, the 1.1B MDM outperforms the 1.1B TinyLlama model trained on the same data across four of eight zero-shot benchmarks. Notably, it achieves competitive math reasoning ability with the 7B Llama-2 model on the GSM8K dataset. In text generation, MDMs with 16 times more pre-training time offer a flexible trade-off against ARMs with the accelerated sampling technique KV-Cache: MDMs match ARMs in performance while being 1.4 times faster during sampling. Moreover, MDMs address challenging tasks for ARMs by effectively handling bidirectional reasoning and adapting to temporal shifts in data. Notably, a 1.1B MDM breaks the reverse curse encountered by much larger ARMs with significantly more data and computation, such as 13B Llama-2 and 175B GPT-3. Our code is available at https://github.com/ML-GSAI/SMDM.
Tight Clusters Make Specialized Experts
Venue: Conference ICLR 2025
Year: 2025

Sparse Mixture-of-Experts (MoE) architectures have emerged as a promising approach to decoupling model capacity from computational cost. At the core of the MoE model is the router, which learns the underlying clustering structure of the input distribution in order to send input tokens to appropriate experts. However, latent clusters may be unidentifiable in high dimension, which causes slow convergence, susceptibility to data contamination, and overall degraded representations as the router is unable to perform appropriate token-expert matching. We examine the router through the lens of clustering optimization and derive optimal feature weights that maximally identify the latent clusters. We use these weights to compute the token-expert routing assignments in an adaptively transformed space that promotes well-separated clusters, which helps identify the best-matched expert for each token. In particular, for each expert cluster, we compute a set of weights that scales features according to whether that expert clusters tightly along that feature. We term this novel router the Adaptive Clustering (AC) router. Our AC router enables the MoE model to obtain three connected benefits: 1) faster convergence, 2) better robustness to data corruption, and 3) overall performance improvement, as experts are specialized in semantically distinct regions of the input space. We empirically demonstrate the advantages of our AC router over baseline routing methods when applied on a variety of MoE backbones for language modeling and image recognition tasks in both clean and corrupted settings.
Arithmetic Without Algorithms: Language Models Solve Math with a Bag of Heuristics
Venue: Conference ICLR 2025
Year: 2025

Do large language models (LLMs) solve reasoning tasks by learning robust generalizable algorithms, or do they memorize training data? To investigate this question, we use arithmetic reasoning as a representative task. Using causal analysis, we identify a subset of the model (a circuit) that explains most of the model's behavior for basic arithmetic logic and examine its functionality. By zooming in on the level of individual circuit neurons, we discover a sparse set of important neurons that implement simple heuristics. Each heuristic identifies a numerical input pattern and outputs corresponding answers. We hypothesize that the combination of these heuristic neurons is the mechanism used to produce correct arithmetic answers. To test this, we categorize each neuron into several heuristic types-such as neurons that activate when an operand falls within a certain range-and find that the unordered combination of these heuristic types is the mechanism that explains most of the model's accuracy on arithmetic prompts. Finally, we demonstrate that this mechanism appears as the main source of arithmetic accuracy early in training. Overall, our experimental results across several LLMs show that LLMs perform arithmetic using neither robust algorithms nor memorization; rather, they rely on a "bag of heuristics".
Latent Space Chain-of-Embedding Enables Output-free LLM Self-Evaluation
Venue: Conference ICLR 2025
Year: 2025

LLM self-evaluation relies on the LLM's own ability to estimate response correctness, which can greatly improve its deployment reliability. In this research track, we propose the Chain-of-Embedding (CoE) in the latent space to enable LLMs to perform output-free self-evaluation. CoE consists of all progressive hidden states produced during the inference time, which can be treated as the latent thinking path of LLMs. We find that when LLMs respond correctly and incorrectly, their CoE features differ, these discrepancies assist us in estimating LLM response correctness. Experiments in four diverse domains and seven LLMs fully demonstrate the effectiveness of our method. Meanwhile, its label-free design intent without any training and millisecond-level computational cost ensures real-time feedback in large-scale scenarios. More importantly, we provide interesting insights into LLM response correctness from the perspective of hidden state changes inside LLMs.
XLand-100B: A Large-Scale Multi-Task Dataset for In-Context Reinforcement Learning
Venue: Conference ICLR 2025
Year: 2025

Following the success of the in-context learning paradigm in large-scale language and computer vision models, the recently emerging field of in-context reinforcement learning is experiencing a rapid growth. However, its development has been held back by the lack of challenging benchmarks, as all the experiments have been carried out in simple environments and on small-scale datasets. We present XLand-100B, a large-scale dataset for in-context reinforcement learning based on the XLand-MiniGrid environment, as a first step to alleviate this problem. It contains complete learning histories for nearly $30,000$ different tasks, covering $100$B transitions and 2.5B episodes. It took 50,000 GPU hours to collect the dataset, which is beyond the reach of most academic labs. Along with the dataset, we provide the utilities to reproduce or expand it even further. We also benchmark common in-context RL baselines and show that they struggle to generalize to novel and diverse tasks. With this substantial effort, we aim to democratize research in the rapidly growing field of in-context reinforcement learning and provide a solid foundation for further scaling.
Unlocking Guidance for Discrete State-Space Diffusion and Flow Models
Venue: Conference ICLR 2025
Year: 2025

Generative models on discrete state-spaces have a wide range of potential applications, particularly in the domain of natural sciences. In continuous state-spaces, controllable and flexible generation of samples with desired properties has been realized using guidance on diffusion and flow models. However, these guidance approaches are not readily amenable to discrete state-space models. Consequently, we introduce a general and principled method for applying guidance on such models. Our method depends on leveraging continuous-time Markov processes on discrete state-spaces, which unlocks computational tractability for sampling from a desired guided distribution. We demonstrate the utility of our approach, Discrete Guidance, on a range of applications including guided generation of small-molecules, DNA sequences and protein sequences.
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
Venue: Conference ICLR 2025
Year: 2025

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.
Flow: Modularized Agentic Workflow Automation
Venue: Conference ICLR 2025
Year: 2025

Multi-agent frameworks powered by large language models (LLMs) have demonstrated great success in automated planning and task execution. However, the effective adjustment of agentic workflows during execution has not been well studied. An effective workflow adjustment is crucial in real-world scenarios, as the initial plan must adjust to unforeseen challenges and changing conditions in real time to ensure the efficient execution of complex tasks. In this paper, we define workflows as an activity-on-vertex (AOV) graph, which allows continuous workflow refinement by LLM agents through dynamic subtask allocation adjustment based on historical performance and previous AOVs. To further enhance framework performance, we emphasize modularity in workflow design based on evaluating parallelism and dependency complexity. With this design, our proposed multi-agent framework achieves efficient concurrent execution of subtasks, effective goal achievement, and enhanced error tolerance. Empirical results across various practical tasks demonstrate significant improvements in the efficiency of multi-agent frameworks through dynamic workflow refinement and modularization. The code is available at: https://github.com/tmllab/2025_ICLR_FLOW.
Federated Class-Incremental Learning: A Hybrid Approach Using Latent Exemplars and Data-Free Techniques to Address Local and Global Forgetting
Venue: Conference ICLR 2025
Year: 2025

Federated Class-Incremental Learning (FCIL) refers to a scenario where a dynamically changing number of clients collaboratively learn an ever-increasing number of incoming tasks. FCIL is known to suffer from local forgetting due to class imbalance at each client and global forgetting due to class imbalance across clients. We develop a mathematical framework for FCIL that formulates local and global forgetting. Then, we propose an approach called Hybrid Rehearsal (HR), which utilizes latent exemplars and data-free techniques to address local and global forgetting, respectively. HR employs a customized autoencoder designed for both data classification and the generation of synthetic data. To determine the embeddings of new tasks for all clients in the latent space of the encoder, the server uses the Lennard-Jones Potential formulations. Meanwhile, at the clients, the decoder decodes the stored low-dimensional latent space exemplars back to the high-dimensional input space, used to address local forgetting. To overcome global forgetting, the decoder generates synthetic data. Furthermore, our mathematical framework proves that our proposed approach HR can, in principle, tackle the two local and global forgetting challenges. In practice, extensive experiments demonstrate that while preserving privacy, our proposed approach outperforms the state-of-the-art baselines on multiple FCIL benchmarks with low compute and memory footprints.
The Rise and Down of Babel Tower: Investigating the Evolution Process of Multilingual Code Large Language Model
Venue: Conference ICLR 2025
Year: 2025

Large language models (LLMs) have shown significant multilingual capabilities. However, the mechanisms underlying the development of these capabilities during pre-training are not well understood. In this paper, we use code LLMs as an experimental platform to explore the evolution of multilingual capabilities in LLMs during the pre-training process. Based on our observations, we propose the Babel Tower Hypothesis, which describes the entire process of LLMs acquiring new language capabilities. During the learning process, multiple languages initially share a single knowledge system dominated by the primary language and gradually develop language-specific knowledge systems. We then validate the above hypothesis by tracking the internal states of the LLMs through identifying working languages and language transferring neurons. Experimental results show that the internal state changes of the LLM are consistent with our Babel Tower Hypothesis. Building on these insights, we propose a novel method to construct an optimized pre-training corpus for multilingual code LLMs, which significantly outperforms LLMs trained on the original corpus. The proposed Babel Tower Hypothesis provides new insights into designing pre-training data distributions to achieve optimal multilingual capabilities in LLMs.
QPM: Discrete Optimization for Globally Interpretable Image Classification
Venue: Conference ICLR 2025
Year: 2025

Understanding the classifications of deep neural networks, e.g. used in safety-critical situations, is becoming increasingly important. While recent models can locally explain a single decision, to provide a faithful global explanation about an accurate model's general behavior is a more challenging open task. Towards that goal, we introduce the Quadratic Programming Enhanced Model (QPM), which learns globally interpretable class representations. QPM represents every class with a binary assignment of very few, typically 5, features, that are also assigned to other classes, ensuring easily comparable contrastive class representations. This compact binary assignment is found using discrete optimization based on predefined similarity measures and interpretability constraints. The resulting optimal assignment is used to fine-tune the diverse features, so that each of them becomes the shared general concept between the assigned classes. Extensive evaluations show that QPM delivers unprecedented global interpretability across small and large-scale datasets while setting the state of the art for the accuracy of interpretable models.