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Jan 29

ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

  • 8 authors
·
May 23, 2024

A Multi-View Joint Learning Framework for Embedding Clinical Codes and Text Using Graph Neural Networks

Learning to represent free text is a core task in many clinical machine learning (ML) applications, as clinical text contains observations and plans not otherwise available for inference. State-of-the-art methods use large language models developed with immense computational resources and training data; however, applying these models is challenging because of the highly varying syntax and vocabulary in clinical free text. Structured information such as International Classification of Disease (ICD) codes often succinctly abstracts the most important facts of a clinical encounter and yields good performance, but is often not as available as clinical text in real-world scenarios. We propose a multi-view learning framework that jointly learns from codes and text to combine the availability and forward-looking nature of text and better performance of ICD codes. The learned text embeddings can be used as inputs to predictive algorithms independent of the ICD codes during inference. Our approach uses a Graph Neural Network (GNN) to process ICD codes, and Bi-LSTM to process text. We apply Deep Canonical Correlation Analysis (DCCA) to enforce the two views to learn a similar representation of each patient. In experiments using planned surgical procedure text, our model outperforms BERT models fine-tuned to clinical data, and in experiments using diverse text in MIMIC-III, our model is competitive to a fine-tuned BERT at a tiny fraction of its computational effort.

  • 4 authors
·
Jan 27, 2023

Transductive Few-Shot Learning: Clustering is All You Need?

We investigate a general formulation for clustering and transductive few-shot learning, which integrates prototype-based objectives, Laplacian regularization and supervision constraints from a few labeled data points. We propose a concave-convex relaxation of the problem, and derive a computationally efficient block-coordinate bound optimizer, with convergence guarantee. At each iteration,our optimizer computes independent (parallel) updates for each point-to-cluster assignment. Therefore, it could be trivially distributed for large-scale clustering and few-shot tasks. Furthermore, we provides a thorough convergence analysis based on point-to-set maps. Were port comprehensive clustering and few-shot learning experiments over various data sets, showing that our method yields competitive performances, in term of accuracy and optimization quality, while scaling up to large problems. Using standard training on the base classes, without resorting to complex meta-learning and episodic-training strategies, our approach outperforms state-of-the-art few-shot methods by significant margins, across various models, settings and data sets. Surprisingly, we found that even standard clustering procedures (e.g., K-means), which correspond to particular, non-regularized cases of our general model, already achieve competitive performances in comparison to the state-of-the-art in few-shot learning. These surprising results point to the limitations of the current few-shot benchmarks, and question the viability of a large body of convoluted few-shot learning techniques in the recent literature.

  • 5 authors
·
Jun 16, 2021

Neuro-Modulated Hebbian Learning for Fully Test-Time Adaptation

Fully test-time adaptation aims to adapt the network model based on sequential analysis of input samples during the inference stage to address the cross-domain performance degradation problem of deep neural networks. We take inspiration from the biological plausibility learning where the neuron responses are tuned based on a local synapse-change procedure and activated by competitive lateral inhibition rules. Based on these feed-forward learning rules, we design a soft Hebbian learning process which provides an unsupervised and effective mechanism for online adaptation. We observe that the performance of this feed-forward Hebbian learning for fully test-time adaptation can be significantly improved by incorporating a feedback neuro-modulation layer. It is able to fine-tune the neuron responses based on the external feedback generated by the error back-propagation from the top inference layers. This leads to our proposed neuro-modulated Hebbian learning (NHL) method for fully test-time adaptation. With the unsupervised feed-forward soft Hebbian learning being combined with a learned neuro-modulator to capture feedback from external responses, the source model can be effectively adapted during the testing process. Experimental results on benchmark datasets demonstrate that our proposed method can significantly improve the adaptation performance of network models and outperforms existing state-of-the-art methods.

  • 8 authors
·
Mar 1, 2023

A Study of Bayesian Neural Network Surrogates for Bayesian Optimization

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

  • 3 authors
·
May 31, 2023

Feature-Guided Black-Box Safety Testing of Deep Neural Networks

Despite the improved accuracy of deep neural networks, the discovery of adversarial examples has raised serious safety concerns. Most existing approaches for crafting adversarial examples necessitate some knowledge (architecture, parameters, etc.) of the network at hand. In this paper, we focus on image classifiers and propose a feature-guided black-box approach to test the safety of deep neural networks that requires no such knowledge. Our algorithm employs object detection techniques such as SIFT (Scale Invariant Feature Transform) to extract features from an image. These features are converted into a mutable saliency distribution, where high probability is assigned to pixels that affect the composition of the image with respect to the human visual system. We formulate the crafting of adversarial examples as a two-player turn-based stochastic game, where the first player's objective is to minimise the distance to an adversarial example by manipulating the features, and the second player can be cooperative, adversarial, or random. We show that, theoretically, the two-player game can con- verge to the optimal strategy, and that the optimal strategy represents a globally minimal adversarial image. For Lipschitz networks, we also identify conditions that provide safety guarantees that no adversarial examples exist. Using Monte Carlo tree search we gradually explore the game state space to search for adversarial examples. Our experiments show that, despite the black-box setting, manipulations guided by a perception-based saliency distribution are competitive with state-of-the-art methods that rely on white-box saliency matrices or sophisticated optimization procedures. Finally, we show how our method can be used to evaluate robustness of neural networks in safety-critical applications such as traffic sign recognition in self-driving cars.

  • 3 authors
·
Oct 21, 2017

MagicGUI: A Foundational Mobile GUI Agent with Scalable Data Pipeline and Reinforcement Fine-tuning

This paper presents MagicGUI, a foundational mobile GUI agent designed to address critical challenges in perception, grounding, and reasoning within real-world mobile GUI environments. The framework is underpinned by following six key components: (1) a comprehensive and accurate dataset, constructed via the scalable GUI Data Pipeline, which aggregates the largest and most diverse GUI-centric multimodal data to date from open-source repositories, automated crawling, and targeted manual annotation; (2) enhanced perception and grounding capabilities, facilitating fine-grained multimodal alignment for UI element referencing, grounding, and screen comprehension; (3) a comprehensive and unified action space, encompassing both fundamental UI operations and complex interactive intents to support human-agent interactions; (4) planning-oriented reasoning mechanisms that enable the model to decompose complex user instructions into sequential actions with explicit intermediate meta-paln reasoning; (5) an iterative two-stage training procedure, combining large-scale continue pre-training on 7.8M samples with reinforcement fine-tuning utilizing a spatially enhanced composite reward and dual filtering strategy; and (6) competitive performance on both the proprietary Magic-RICH benchmark and over a dozen public benchmarks, achieving superior performance across GUI perception and agent tasks, while demonstrating robust generalization and real-world deployment potential in practical mobile GUI scenarios, as detailed in Figure 1.

  • 24 authors
·
Jul 19, 2025

R2E-Gym: Procedural Environments and Hybrid Verifiers for Scaling Open-Weights SWE Agents

Improving open-source models on real-world SWE tasks (solving GITHUB issues) faces two key challenges: 1) scalable curation of execution environments to train these models, and, 2) optimal scaling of test-time compute. We introduce AgentGym, the largest procedurally-curated executable gym environment for training real-world SWE-agents, consisting of more than 8.7K tasks. AgentGym is powered by two main contributions: 1) SYNGEN: a synthetic data curation recipe that enables scalable curation of executable environments using test-generation and back-translation directly from commits, thereby reducing reliance on human-written issues or unit tests. We show that this enables more scalable training leading to pass@1 performance of 34.4% on SWE-Bench Verified benchmark with our 32B model. 2) Hybrid Test-time Scaling: we provide an in-depth analysis of two test-time scaling axes; execution-based and execution-free verifiers, demonstrating that they exhibit complementary strengths and limitations. Test-based verifiers suffer from low distinguishability, while execution-free verifiers are biased and often rely on stylistic features. Surprisingly, we find that while each approach individually saturates around 42-43%, significantly higher gains can be obtained by leveraging their complementary strengths. Overall, our approach achieves 51% on the SWE-Bench Verified benchmark, reflecting a new state-of-the-art for open-weight SWE-agents and for the first time showing competitive performance with proprietary models such as o1, o1-preview and sonnet-3.5-v2 (with tools). We will open-source our environments, models, and agent trajectories.

  • 6 authors
·
Apr 9, 2025

TeachMyAgent: a Benchmark for Automatic Curriculum Learning in Deep RL

Training autonomous agents able to generalize to multiple tasks is a key target of Deep Reinforcement Learning (DRL) research. In parallel to improving DRL algorithms themselves, Automatic Curriculum Learning (ACL) study how teacher algorithms can train DRL agents more efficiently by adapting task selection to their evolving abilities. While multiple standard benchmarks exist to compare DRL agents, there is currently no such thing for ACL algorithms. Thus, comparing existing approaches is difficult, as too many experimental parameters differ from paper to paper. In this work, we identify several key challenges faced by ACL algorithms. Based on these, we present TeachMyAgent (TA), a benchmark of current ACL algorithms leveraging procedural task generation. It includes 1) challenge-specific unit-tests using variants of a procedural Box2D bipedal walker environment, and 2) a new procedural Parkour environment combining most ACL challenges, making it ideal for global performance assessment. We then use TeachMyAgent to conduct a comparative study of representative existing approaches, showcasing the competitiveness of some ACL algorithms that do not use expert knowledge. We also show that the Parkour environment remains an open problem. We open-source our environments, all studied ACL algorithms (collected from open-source code or re-implemented), and DRL students in a Python package available at https://github.com/flowersteam/TeachMyAgent.

  • 4 authors
·
Mar 17, 2021

Think in Games: Learning to Reason in Games via Reinforcement Learning with Large Language Models

Large language models (LLMs) excel at complex reasoning tasks such as mathematics and coding, yet they frequently struggle with simple interactive tasks that young children perform effortlessly. This discrepancy highlights a critical gap between declarative knowledge (knowing about something) and procedural knowledge (knowing how to do something). Although traditional reinforcement learning (RL) agents can acquire procedural knowledge through environmental interaction, they often operate as black boxes and require substantial training data. In contrast, LLMs possess extensive world knowledge and reasoning capabilities, but are unable to effectively convert this static knowledge into dynamic decision-making in interactive settings. To address this challenge, we propose Think in Games (TiG), a novel framework that empowers LLMs to develop procedural understanding through direct interaction with game environments, while retaining their inherent reasoning and explanatory abilities. Specifically, TiG reformulates RL-based decision-making as a language modeling task: LLMs generate language-guided policies, which are refined iteratively through online reinforcement learning based on environmental feedback. Our experimental results show that TiG successfully bridges the gap between declarative and procedural knowledge, achieving competitive performance with dramatically lower data and computational demands compared to conventional RL methods. Moreover, TiG provides step-by-step natural language explanations for its decisions, greatly improving transparency and interpretability in complex interactive tasks.

  • 8 authors
·
Aug 29, 2025 3

Open-Ended Learning Leads to Generally Capable Agents

In this work we create agents that can perform well beyond a single, individual task, that exhibit much wider generalisation of behaviour to a massive, rich space of challenges. We define a universe of tasks within an environment domain and demonstrate the ability to train agents that are generally capable across this vast space and beyond. The environment is natively multi-agent, spanning the continuum of competitive, cooperative, and independent games, which are situated within procedurally generated physical 3D worlds. The resulting space is exceptionally diverse in terms of the challenges posed to agents, and as such, even measuring the learning progress of an agent is an open research problem. We propose an iterative notion of improvement between successive generations of agents, rather than seeking to maximise a singular objective, allowing us to quantify progress despite tasks being incomparable in terms of achievable rewards. We show that through constructing an open-ended learning process, which dynamically changes the training task distributions and training objectives such that the agent never stops learning, we achieve consistent learning of new behaviours. The resulting agent is able to score reward in every one of our humanly solvable evaluation levels, with behaviour generalising to many held-out points in the universe of tasks. Examples of this zero-shot generalisation include good performance on Hide and Seek, Capture the Flag, and Tag. Through analysis and hand-authored probe tasks we characterise the behaviour of our agent, and find interesting emergent heuristic behaviours such as trial-and-error experimentation, simple tool use, option switching, and cooperation. Finally, we demonstrate that the general capabilities of this agent could unlock larger scale transfer of behaviour through cheap finetuning.

  • 18 authors
·
Jul 27, 2021

LiveOIBench: Can Large Language Models Outperform Human Contestants in Informatics Olympiads?

Competitive programming problems increasingly serve as valuable benchmarks to evaluate the coding capabilities of large language models (LLMs) due to their complexity and ease of verification. Yet, current coding benchmarks face limitations such as lack of exceptionally challenging problems, insufficient test case coverage, reliance on online platform APIs that limit accessibility. To address these issues, we introduce LiveOIBench, a comprehensive benchmark featuring 403 expert-curated Olympiad-level competitive programming problems, each with an average of 60 expert-designed test cases. The problems are sourced directly from 72 official Informatics Olympiads in different regions conducted between 2023 and 2025. LiveOIBench distinguishes itself through four key features: (1) meticulously curated high-quality tasks with detailed subtask rubrics and extensive private test cases; (2) direct integration of elite contestant performance data to enable informative comparison against top-performing humans; (3) planned continuous, contamination-free updates from newly released Olympiad problems; and (4) a self-contained evaluation system facilitating offline and easy-to-reproduce assessments. Benchmarking 32 popular general-purpose and reasoning LLMs, we find that GPT-5 achieves a notable 81.76th percentile, a strong result that nonetheless falls short of top human contestant performance, who usually place above 90th. In contrast, among open-weight reasoning models, GPT-OSS-120B achieves only a 60th percentile, underscoring significant capability disparities from frontier closed models. Detailed analyses indicate that robust reasoning models prioritize precise problem analysis over excessive exploration, suggesting future models should emphasize structured analysis and minimize unnecessary exploration. All data, code, and leaderboard results will be made publicly available on our website.

  • 9 authors
·
Oct 10, 2025

Can LLMs Beat Humans in Debating? A Dynamic Multi-agent Framework for Competitive Debate

Competitive debate is a complex task of computational argumentation. Large Language Models (LLMs) suffer from hallucinations and lack competitiveness in this field. To address these challenges, we introduce Agent for Debate (Agent4Debate), a dynamic multi-agent framework based on LLMs designed to enhance their capabilities in competitive debate. Drawing inspiration from human behavior in debate preparation and execution, Agent4Debate employs a collaborative architecture where four specialized agents, involving Searcher, Analyzer, Writer, and Reviewer, dynamically interact and cooperate. These agents work throughout the debate process, covering multiple stages from initial research and argument formulation to rebuttal and summary. To comprehensively evaluate framework performance, we construct the Competitive Debate Arena, comprising 66 carefully selected Chinese debate motions. We recruit ten experienced human debaters and collect records of 200 debates involving Agent4Debate, baseline models, and humans. The evaluation employs the Debatrix automatic scoring system and professional human reviewers based on the established Debatrix-Elo and Human-Elo ranking. Experimental results indicate that the state-of-the-art Agent4Debate exhibits capabilities comparable to those of humans. Furthermore, ablation studies demonstrate the effectiveness of each component in the agent structure.

  • 6 authors
·
Aug 8, 2024

FightLadder: A Benchmark for Competitive Multi-Agent Reinforcement Learning

Recent advances in reinforcement learning (RL) heavily rely on a variety of well-designed benchmarks, which provide environmental platforms and consistent criteria to evaluate existing and novel algorithms. Specifically, in multi-agent RL (MARL), a plethora of benchmarks based on cooperative games have spurred the development of algorithms that improve the scalability of cooperative multi-agent systems. However, for the competitive setting, a lightweight and open-sourced benchmark with challenging gaming dynamics and visual inputs has not yet been established. In this work, we present FightLadder, a real-time fighting game platform, to empower competitive MARL research. Along with the platform, we provide implementations of state-of-the-art MARL algorithms for competitive games, as well as a set of evaluation metrics to characterize the performance and exploitability of agents. We demonstrate the feasibility of this platform by training a general agent that consistently defeats 12 built-in characters in single-player mode, and expose the difficulty of training a non-exploitable agent without human knowledge and demonstrations in two-player mode. FightLadder provides meticulously designed environments to address critical challenges in competitive MARL research, aiming to catalyze a new era of discovery and advancement in the field. Videos and code at https://sites.google.com/view/fightladder/home.

  • 4 authors
·
Jun 4, 2024

LLM Swiss Round: Aggregating Multi-Benchmark Performance via Competitive Swiss-System Dynamics

The rapid proliferation of Large Language Models (LLMs) and diverse specialized benchmarks necessitates a shift from fragmented, task-specific metrics to a holistic, competitive ranking system that effectively aggregates performance across multiple ability dimensions. Primarily using static scoring, current evaluation methods are fundamentally limited. They struggle to determine the proper mix ratio across diverse benchmarks, and critically, they fail to capture a model's dynamic competitive fitness or its vulnerability when confronted with sequential, high-stakes tasks. To address this, we introduce the novel Competitive Swiss-System Dynamics (CSD) framework. CSD simulates a multi-round, sequential contest where models are dynamically paired across a curated sequence of benchmarks based on their accumulated win-loss record. And Monte Carlo Simulation (N=100,000 iterations) is used to approximate the statistically robust Expected Win Score (E[S_m]), which eliminates the noise of random pairing and early-round luck. Furthermore, we implement a Failure Sensitivity Analysis by parameterizing the per-round elimination quantity (T_k), which allows us to profile models based on their risk appetite--distinguishing between robust generalists and aggressive specialists. We demonstrate that CSD provides a more nuanced and context-aware ranking than traditional aggregate scoring and static pairwise models, representing a vital step towards risk-informed, next-generation LLM evaluation.

ByteDance-Seed ByteDance Seed
·
Dec 24, 2025 2