Haoxiang Guan

Quan Zheng, Yan Gao, Shaobin He et al.

LLM-agent simulation offers a flexible computational tool for studying population response trajectories that depend on scenario events, memory, demographics, and evolving social context. However, full multi-round simulation scales linearly with both population size and horizon, requiring every agent to query the LLM at every round. We propose Adaptive Prototype Simulation (APS), a framework that reframes scalable LLM-based simulation as a recurrent oracle-allocation problem. APS retains the designated LLM as the online transition oracle while querying adaptive core prototypes, selected singleton-tail agents, and shadow-audit agents. Prototype responses induce local response surfaces for nearby agents, reducing online LLM calls without replacing the underlying transition model. To control approximation bias, shadow-audit residual correction estimates propagation residuals for aggregate correction and future budget allocation, while tail-protected singleton routing directly queries selected isolated, heterogeneous, or high-curvature regions that are vulnerable to smoothing. Theoretically, we treat APS as an estimator for full-scale high-precision individual social simulation and decompose its errors into prototype-coverage error, shadow-audit residual-correction error, local-propagation bias, and temporal context mismatch. Under the reported protocols, APS gives lower reference-aligned distributional discrepancy than scale-oriented and same-budget baselines while reducing online LLM calls, with ablations and compact robustness checks diagnosing the main bias-control mechanisms. In a 10M-agent, multi-round public-opinion simulation, APS achieves a 381.1-fold reduction over full simulation, with reference-aligned final-round JSD of 0.094 against the corresponding full-LLM reference.

Zhixin Han, Yanzhi Zhang, Chuyang Wei et al.

Live future prediction refers to the task of making predictions about real-world events before they unfold. This task is increasingly studied using large language model-based agent systems, and it is important for building agents that can continually learn from real-world. Just as interactive environments have often driven progress in agents, advancing live future prediction naturally motivates viewing it as a learning environment. Prior works have explored future prediction from several different parts, but have generally not framed it as a unified learning environment. This task is appealing for learning because it can provide a large number of prediction questions grounded in diverse real-world events, while preventing answer leakage. To leverage the advantages of live future prediction, we present FutureWorld, a live agentic reinforcement learning environment that closes the training loop between prediction, outcome realization, and parameters update. In our environment, we take three open-source base models and train them for consecutive days. The results show that training is effective. Furthermore, we build a daily benchmark based on the environment and evaluate several frontier agents on it to establish performance baselines for current agent systems.

Chuyang Wei, Maohang Gao, Zhixin Han et al.

Many consequential decisions must be made before the relevant outcome is known. Such problems are commonly framed as future prediction, where an LLM agent must form a prediction for an unresolved question using only the public information available at the prediction time. The setting is difficult because public evidence evolves while useful supervision arrives only after the question is resolved, so most existing approaches still improve mainly from final outcomes. Yet final outcomes are too coarse to guide earlier factor tracking, evidence gathering and interpretation, or uncertainty handling. When the same unresolved question is revisited over time, temporal contrasts between earlier and later predictions can expose omissions in the earlier prediction process; we call this signal internal feedback. We introduce Milkyway, a self-evolving agent system that keeps the base model fixed and instead updates a persistent future prediction harness for factor tracking, evidence gathering and interpretation, and uncertainty handling. Across repeated predictions on the same unresolved question, Milkyway extracts internal feedback and writes reusable guidance back into the harness, so later predictions on that question can improve before the outcome is known. After the question is resolved, the final outcome provides a retrospective check before the updated harness is carried forward to subsequent questions. On FutureX and FutureWorld, Milkyway achieves the best overall score among the compared methods, improving FutureX from 44.07 to 60.90 and FutureWorld from 62.22 to 77.96.

Yanzhi Zhang, Zhaoxi Zhang, Haoxiang Guan et al.

Reinforcement learning has emerged as a powerful paradigm for post-training large language models (LLMs) to improve reasoning. Approaches like Reinforcement Learning from Human Feedback (RLHF) and Reinforcement Learning with Verifiable Rewards (RLVR) have shown strong results, but they require extensive external supervision. We investigate an alternative class of methods, Reinforcement Learning from Internal Feedback (RLIF), which relies solely on intrinsic model-derived signals instead of external rewards. In particular, we leverage unsupervised reward proxies such as token-level entropy, trajectory-level entropy, and self-certainty. Our theoretical analysis shows these internal objectives are partially equivalent, and we empirically evaluate various RLIF strategies on challenging math reasoning benchmarks. Experimental results demonstrate that RLIF can boost the reasoning performance of base LLMs at the beginning phase of the training, matching or surpassing RLVR techniques on these tasks. However, when training progresses, performance degrades even below the model before training. Moreover, we find that RLIF yields little improvement for instruction-tuned models, indicating diminishing returns of intrinsic feedback once an LLM is already instruction-tuned. We further analyze this limitation by mixing model weights and explain the reason of RLIF's training behaviors, providing practical guidelines for integrating internal feedback signals into LLM training. We hope our analysis of internal feedback will inform more principled and effective strategies for LLM post-training.

Kaiyuan Gao, Yusong Wang, Haoxiang Guan et al.

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular structures presents significant challenges. Two primary obstacles emerge: (1) the difficulty in designing a 3D line notation that ensures SE(3)-invariant atomic coordinates, and (2) the non-trivial task of tokenizing continuous coordinates for use in LMs, which inherently require discrete inputs. To address these challenges, we propose Mol-StrucTok, a novel method for tokenizing 3D molecular structures. Our approach comprises two key innovations: (1) We design a line notation for 3D molecules by extracting local atomic coordinates in a spherical coordinate system. This notation builds upon existing 2D line notations and remains agnostic to their specific forms, ensuring compatibility with various molecular representation schemes. (2) We employ a Vector Quantized Variational Autoencoder (VQ-VAE) to tokenize these coordinates, treating them as generation descriptors. To further enhance the representation, we incorporate neighborhood bond lengths and bond angles as understanding descriptors. Leveraging this tokenization framework, we train a GPT-2 style model for 3D molecular generation tasks. Results demonstrate strong performance with significantly faster generation speeds and competitive chemical stability compared to previous methods. Further, by integrating our learned discrete representations into Graphormer model for property prediction on QM9 dataset, Mol-StrucTok reveals consistent improvements across various molecular properties, underscoring the versatility and robustness of our approach.

Haoxiang Guan, Jiyan He, Shuxin Zheng et al. · microsoft-research

Large language models (LLMs) have demonstrated impressive performance on many tasks. However, to achieve optimal performance, specially designed prompting methods are still needed. These methods either rely on task-specific few-shot examples that require a certain level of domain knowledge, or are designed to be simple but only perform well on a few types of tasks. In this work, we attempt to introduce the concept of generalist prompting, which operates on the design principle of achieving optimal or near-optimal performance on a wide range of tasks while eliminating the need for manual selection and customization of prompts tailored to specific problems. Furthermore, we propose MeMo (Mental Models), an innovative prompting method that is simple-designed yet effectively fulfills the criteria of generalist prompting. MeMo distills the cores of various prompting methods into individual mental models and allows LLMs to autonomously select the most suitable mental models for the problem, achieving or being near to the state-of-the-art results on diverse tasks such as STEM, logical reasoning, and commonsense reasoning in zero-shot settings. We hope that the insights presented herein will stimulate further exploration of generalist prompting methods for LLMs.