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Sep 3

Multi-Granular Rationale-Guided Molecular LLM for Property Prediction

Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph. Both encode molecular information implicitly, so the contribution of individual substructures remains opaque. Retrieval and augmentation methods add context, but from external sources. However, the cues chemists reason over are the internal substructures that drive a property up or down. We propose MR-MoL, a multi-granular rationale-guided molecular LLM that supplies this evidence directly. A fine-tuned GNN scores each substructure through masking, and the most influential ones are serialized as a ranked, direction-tagged rationale that the LLM reads alongside the SMILES sequence and molecular graph. The rationale spans three levels of granularity: Murcko scaffolds with their side chains, BRICS fragments, and functional groups. This is, to our knowledge, the first method to expose GNN-derived attributions to an LLM as evidence for property prediction. On eight MoleculeNet tasks, MR-MoL achieves the best overall results among generalist models and narrows the gap to specialist models tuned for each task. Five diagnostics further confirm that the model reads the rationale rather than merely benefiting from its presence. Its direction, rank, and substructure each shape the prediction, and its attributions reproduce known structure-property relationships.

  • 4 authors
·
Aug 10

SSR: Enhancing Depth Perception in Vision-Language Models via Rationale-Guided Spatial Reasoning

Despite impressive advancements in Visual-Language Models (VLMs) for multi-modal tasks, their reliance on RGB inputs limits precise spatial understanding. Existing methods for integrating spatial cues, such as point clouds or depth, either require specialized sensors or fail to effectively exploit depth information for higher-order reasoning. To this end, we propose a novel Spatial Sense and Reasoning method, dubbed SSR, a novel framework that transforms raw depth data into structured, interpretable textual rationales. These textual rationales serve as meaningful intermediate representations to significantly enhance spatial reasoning capabilities. Additionally, we leverage knowledge distillation to compress the generated rationales into compact latent embeddings, which facilitate resource-efficient and plug-and-play integration into existing VLMs without retraining. To enable comprehensive evaluation, we introduce a new dataset named SSR-CoT, a million-scale visual-language reasoning dataset enriched with intermediate spatial reasoning annotations, and present SSRBench, a comprehensive multi-task benchmark. Extensive experiments on multiple benchmarks demonstrate SSR substantially improves depth utilization and enhances spatial reasoning, thereby advancing VLMs toward more human-like multi-modal understanding. Our project page is at https://yliu-cs.github.io/SSR.

  • 8 authors
·
May 18, 2025 2

RAFT: Rationale adaptor for few-shot abusive language detection

Abusive language is a concerning problem in online social media. Past research on detecting abusive language covers different platforms, languages, demographies, etc. However, models trained using these datasets do not perform well in cross-domain evaluation settings. To overcome this, a common strategy is to use a few samples from the target domain to train models to get better performance in that domain (cross-domain few-shot training). However, this might cause the models to overfit the artefacts of those samples. A compelling solution could be to guide the models toward rationales, i.e., spans of text that justify the text's label. This method has been found to improve model performance in the in-domain setting across various NLP tasks. In this paper, we propose RAFT (Rationale Adaptor for Few-shoT classification) for abusive language detection. We first build a multitask learning setup to jointly learn rationales, targets, and labels, and find a significant improvement of 6% macro F1 on the rationale detection task over training solely rationale classifiers. We introduce two rationale-integrated BERT-based architectures (the RAFT models) and evaluate our systems over five different abusive language datasets, finding that in the few-shot classification setting, RAFT-based models outperform baseline models by about 7% in macro F1 scores and perform competitively to models finetuned on other source domains. Furthermore, RAFT-based models outperform LIME/SHAP-based approaches in terms of plausibility and are close in performance in terms of faithfulness.

  • 5 authors
·
Nov 30, 2022

Context-Picker: Dynamic context selection using multi-stage reinforcement learning

In long-context question answering (LCQA), determining the optimal amount of context for a given query is a significant challenge. Including too few passages may omit critical information, while including too many can introduce noise and reduce the quality of the answer. Traditional approaches, such as fixed Top-K retrieval and single-stage reranking, face the dilemma of selecting the right number of passages. This problem is particularly pronounced for factoid questions, which often require only a few specific pieces of evidence. To address this issue, we introduce Context-Picker, a reasoning-aware framework that shifts the paradigm from similarity-based ranking to minimal sufficient subset selection. Context-Picker treats context selection as a decision-making process optimized via a human-inspired, two-stage reinforcement learning schedule: a recall-oriented stage that prioritizes the coverage of reasoning chains, followed by a precision-oriented stage that aggressively prunes redundancy to distill a compact evidence set. To resolve reward sparsity, we propose an offline evidence distillation pipeline that mines "minimal sufficient sets" via a Leave-One-Out (LOO) procedure, providing dense, task-aligned supervision. Experiments on five long-context and multi-hop QA benchmarks demonstrate that Context-Picker significantly outperforms strong RAG baselines, achieving superior answer accuracy with comparable or reduced context lengths. Ablation studies indicate that the coarse-to-fine optimization schedule, the redundancy-aware reward shaping, and the rationale-guided format all contribute substantially to these gains.

  • 4 authors
·
Dec 16, 2025

QCRD: Quality-guided Contrastive Rationale Distillation for Large Language Models

The deployment of large language models (LLMs) faces considerable challenges concerning resource constraints and inference efficiency. Recent research has increasingly focused on smaller, task-specific models enhanced by distilling knowledge from LLMs. However, prior studies have often overlooked the diversity and quality of knowledge, especially the untapped potential of negative knowledge. Constructing effective negative knowledge remains severely understudied. In this paper, we introduce a novel framework called quality-guided contrastive rationale distillation aimed at enhancing reasoning capabilities through contrastive knowledge learning. For positive knowledge, we enrich its diversity through temperature sampling and employ self-consistency for further denoising and refinement. For negative knowledge, we propose an innovative self-adversarial approach that generates low-quality rationales by sampling previous iterations of smaller language models, embracing the idea that one can learn from one's own weaknesses. A contrastive loss is developed to distill both positive and negative knowledge into smaller language models, where an online-updating discriminator is integrated to assess qualities of rationales and assign them appropriate weights, optimizing the training process. Through extensive experiments across multiple reasoning tasks, we demonstrate that our method consistently outperforms existing distillation techniques, yielding higher-quality rationales.

  • 10 authors
·
May 14, 2024

Rationale Matters: Learning Transferable Rubrics via Proxy-Guided Critique for VLM Reward Models

Generative reward models (GRMs) for vision-language models (VLMs) often evaluate outputs via a three-stage pipeline: rubric generation, criterion-based scoring, and a final verdict. However, the intermediate rubric is rarely optimized directly. Prior work typically either treats rubrics as incidental or relies on expensive LLM-as-judge checks that provide no differentiable signal and limited training-time guidance. We propose Proxy-GRM, which introduces proxy-guided rubric verification into Reinforcement Learning (RL) to explicitly enhance rubric quality. Concretely, we train lightweight proxy agents (Proxy-SFT and Proxy-RL) that take a candidate rubric together with the original query and preference pair, and then predict the preference ordering using only the rubric as evidence. The proxy's prediction accuracy serves as a rubric-quality reward, incentivizing the model to produce rubrics that are internally consistent and transferable. With ~50k data samples, Proxy-GRM reaches state-of-the-art results on the VL-Reward Bench, Multimodal Reward Bench, and MM-RLHF-Reward Bench, outperforming the methods trained on four times the data. Ablations show Proxy-SFT is a stronger verifier than Proxy-RL, and implicit reward aggregation performs best. Crucially, the learned rubrics transfer to unseen evaluators, improving reward accuracy at test time without additional training. Our code is available at https://github.com/Qwen-Applications/Proxy-GRM.

  • 9 authors
·
Mar 17

GroundedPRM: Tree-Guided and Fidelity-Aware Process Reward Modeling for Step-Level Reasoning

Process Reward Models (PRMs) aim to improve multi-step reasoning in Large Language Models (LLMs) by supervising intermediate steps and identifying errors. However, building effective PRMs remains challenging due to the lack of scalable, high-quality annotations. Existing approaches rely on costly human labeling, LLM-based self-evaluation that is prone to hallucination, or Monte Carlo (MC) estimation, which infers step quality solely from rollout outcomes and often introduces noisy, misaligned supervision due to credit misattribution. These issues result in three core limitations: noisy rewards, low factual fidelity, and misalignment with step-level reasoning objectives. To address these challenges, we introduce GroundedPRM, a tree-guided and fidelity-aware framework for automatic process supervision. To reduce reward noise and enable fine-grained credit assignment, we construct structured reasoning paths via Monte Carlo Tree Search (MCTS). To eliminate hallucinated supervision, we validate each intermediate step using an external tool, providing execution-grounded correctness signals. To combine both step-level validation and global outcome assessment, we design a hybrid reward aggregation mechanism that fuses tool-based verification with MCTS-derived feedback. Finally, we format the reward signal into a rationale-enhanced, generative structure to promote interpretability and compatibility with instruction-tuned LLMs. GroundedPRM is trained on only 40K automatically labeled samples, amounting to just 10% of the data used by the best-performing PRM trained with auto-labeled supervision. Nevertheless, it achieves up to a 26% relative improvement in average performance on ProcessBench. When used for reward-guided greedy search, GroundedPRM outperforms even PRMs trained with human-labeled supervision, offering a scalable and verifiable path toward high-quality process-level reasoning.

Shop-R1: Rewarding LLMs to Simulate Human Behavior in Online Shopping via Reinforcement Learning

Large Language Models (LLMs) have recently demonstrated strong potential in generating 'believable human-like' behavior in web environments. Prior work has explored augmenting training data with LLM-synthesized rationales and applying supervised fine-tuning (SFT) to enhance reasoning ability, which in turn can improve downstream action prediction. However, the performance of such approaches remains inherently bounded by the reasoning capabilities of the model used to generate the rationales. In this paper, we introduce Shop-R1, a novel reinforcement learning (RL) framework aimed at enhancing the reasoning ability of LLMs for simulation of real human behavior in online shopping environments Specifically, Shop-R1 decomposes the human behavior simulation task into two stages: rationale generation and action prediction, each guided by distinct reward signals. For rationale generation, we leverage internal model signals (e.g., logit distributions) to guide the reasoning process in a self-supervised manner. For action prediction, we propose a hierarchical reward structure with difficulty-aware scaling to prevent reward hacking and enable fine-grained reward assignment. This design evaluates both high-level action types and the correctness of fine-grained sub-action details (attributes and values), rewarding outputs proportionally to their difficulty. Experimental results show that our method achieves a relative improvement of over 65% compared to the baseline.

  • 17 authors
·
Jul 23, 2025

ReFineVLA: Reasoning-Aware Teacher-Guided Transfer Fine-Tuning

Vision-Language-Action (VLA) models have gained much attention from the research community thanks to their strength in translating multimodal observations with linguistic instructions into robotic actions. Despite their recent advancements, VLAs often overlook the explicit reasoning and only learn the functional input-action mappings, omitting these crucial logical steps for interpretability and generalization for complex, long-horizon manipulation tasks. In this work, we propose ReFineVLA, a multimodal reasoning-aware framework that fine-tunes VLAs with teacher-guided reasons. We first augment robotic datasets with reasoning rationales generated by an expert teacher model, guiding VLA models to learn to reason about their actions. Then, we use ReFineVLA to fine-tune pre-trained VLAs with the reasoning-enriched datasets, while maintaining their inherent generalization abilities and boosting reasoning capabilities. In addition, we conduct an attention map visualization to analyze the alignment among visual attention, linguistic prompts, and to-be-executed actions of ReFineVLA, showcasing its ability to focus on relevant tasks and actions. Through the latter step, we explore that ReFineVLA-trained models exhibit a meaningful attention shift towards relevant objects, highlighting the enhanced multimodal understanding and improved generalization. Evaluated across manipulation tasks, ReFineVLA outperforms the state-of-the-art baselines. Specifically, it achieves an average increase of 5.0% success rate on SimplerEnv WidowX Robot tasks, improves by an average of 8.6% in variant aggregation settings, and by 1.7% in visual matching settings for SimplerEnv Google Robot tasks. The source code will be publicly available.

  • 5 authors
·
May 25, 2025

LumaFlux: Lifting 8-Bit Worlds to HDR Reality with Physically-Guided Diffusion Transformers

The rapid adoption of HDR-capable devices has created a pressing need to convert the 8-bit Standard Dynamic Range (SDR) content into perceptually and physically accurate 10-bit High Dynamic Range (HDR). Existing inverse tone-mapping (ITM) methods often rely on fixed tone-mapping operators that struggle to generalize to real-world degradations, stylistic variations, and camera pipelines, frequently producing clipped highlights, desaturated colors, or unstable tone reproduction. We introduce LumaFlux, a first physically and perceptually guided diffusion transformer (DiT) for SDR-to-HDR reconstruction by adapting a large pretrained DiT. Our LumaFlux introduces (1) a Physically-Guided Adaptation (PGA) module that injects luminance, spatial descriptors, and frequency cues into attention through low-rank residuals; (2) a Perceptual Cross-Modulation (PCM) layer that stabilizes chroma and texture via FiLM conditioning from vision encoder features; and (3) an HDR Residual Coupler that fuses physical and perceptual signals under a timestep- and layer-adaptive modulation schedule. Finally, a lightweight Rational-Quadratic Spline decoder reconstructs smooth, interpretable tone fields for highlight and exposure expansion, enhancing the output of the VAE decoder to generate HDR. To enable robust HDR learning, we curate the first large-scale SDR-HDR training corpus. For fair and reproducible comparison, we further establish a new evaluation benchmark, comprising HDR references and corresponding expert-graded SDR versions. Across benchmarks, LumaFlux outperforms state-of-the-art baselines, achieving superior luminance reconstruction and perceptual color fidelity with minimal additional parameters.

  • 6 authors
·
Apr 2

From Illusion to Intention: Visual Rationale Learning for Vision-Language Reasoning

Recent advances in vision-language reasoning underscore the importance of thinking with images, where models actively ground their reasoning in visual evidence. Yet, prevailing frameworks treat visual actions as optional tools, boosting metrics but leaving reasoning ungrounded and crops ineffective. This gap gives rise to the illusion of thinking with images: models seem visually grounded but rely on context-agnostic actions that neither refine perception nor guide reasoning toward correct answers. We address this problem by reframing visual actions as core reasoning primitives rather than optional tools, which we term visual rationalization, the visual analogue of textual Chain-of-Thought. Building on this insight, we propose Visual Rationale Learning (ViRL), an end-to-end paradigm that grounds training in the visual rationale itself. ViRL integrates (1) Process Supervision with ground-truth rationales, (2) Objective Alignment via step-level reward shaping, and (3) Fine-Grained Credit Assignment to distinguish correct, redundant, and erroneous actions. By ensuring each action contributes meaningfully to the reasoning chain, ViRL enables models to "get the right answer for the right visual reason". Trained purely with end-to-end RL, ViRL achieves state-of-the-art results across benchmarks spanning perception, hallucination, and reasoning. This work establishes visual rationalization as a task-agnostic, process-grounded paradigm for building transparent, verifiable, and trustworthy vision-language models.

  • 9 authors
·
Nov 28, 2025

Eliminating Reasoning via Inferring with Planning: A New Framework to Guide LLMs' Non-linear Thinking

Chain-of-Thought(CoT) prompting and its variants explore equipping large language models (LLMs) with high-level reasoning abilities by emulating human-like linear cognition and logic. However, the human mind is complicated and mixed with both linear and nonlinear thinking. In this work, we propose Inferential Exclusion Prompting (IEP), a novel prompting that combines the principles of elimination and inference in order to guide LLMs to think non-linearly. IEP guides LLMs to plan and then utilize Natural Language Inference (NLI) to deduce each possible solution's entailment relation with context, commonsense, or facts, therefore yielding a broader perspective by thinking back for inferring. This forward planning and backward eliminating process allows IEP to better simulate the complex human thinking processes compared to other CoT-based methods, which only reflect linear cognitive processes. We conducted a series of empirical studies and have corroborated that IEP consistently outperforms CoT across various tasks. Additionally, we observe that integrating IEP and CoT further improves the LLMs' performance on certain tasks, highlighting the necessity of equipping LLMs with mixed logic processes. Moreover, to better evaluate comprehensive features inherent in human logic, we introduce Mental-Ability Reasoning Benchmark (MARB). The benchmark comprises six novel subtasks with a total of 9,115 questions, among which 1,685 are developed with hand-crafted rationale references. We believe both IEP and MARB can serve as a promising direction for unveiling LLMs' logic and verbal reasoning abilities and drive further advancements. MARB will be available at ~anonymity link soon.

  • 7 authors
·
Oct 18, 2023

AlphaAgent: LLM-Driven Alpha Mining with Regularized Exploration to Counteract Alpha Decay

Alpha mining, a critical component in quantitative investment, focuses on discovering predictive signals for future asset returns in increasingly complex financial markets. However, the pervasive issue of alpha decay, where factors lose their predictive power over time, poses a significant challenge for alpha mining. Traditional methods like genetic programming face rapid alpha decay from overfitting and complexity, while approaches driven by Large Language Models (LLMs), despite their promise, often rely too heavily on existing knowledge, creating homogeneous factors that worsen crowding and accelerate decay. To address this challenge, we propose AlphaAgent, an autonomous framework that effectively integrates LLM agents with ad hoc regularizations for mining decay-resistant alpha factors. AlphaAgent employs three key mechanisms: (i) originality enforcement through a similarity measure based on abstract syntax trees (ASTs) against existing alphas, (ii) hypothesis-factor alignment via LLM-evaluated semantic consistency between market hypotheses and generated factors, and (iii) complexity control via AST-based structural constraints, preventing over-engineered constructions that are prone to overfitting. These mechanisms collectively guide the alpha generation process to balance originality, financial rationale, and adaptability to evolving market conditions, mitigating the risk of alpha decay. Extensive evaluations show that AlphaAgent outperforms traditional and LLM-based methods in mitigating alpha decay across bull and bear markets, consistently delivering significant alpha in Chinese CSI 500 and US S&P 500 markets over the past four years. Notably, AlphaAgent showcases remarkable resistance to alpha decay, elevating the potential for yielding powerful factors.

  • 8 authors
·
Jun 8, 2025

X-MuTeST: A Multilingual Benchmark for Explainable Hate Speech Detection and A Novel LLM-consulted Explanation Framework

Hate speech detection on social media faces challenges in both accuracy and explainability, especially for underexplored Indic languages. We propose a novel explainability-guided training framework, X-MuTeST (eXplainable Multilingual haTe Speech deTection), for hate speech detection that combines high-level semantic reasoning from large language models (LLMs) with traditional attention-enhancing techniques. We extend this research to Hindi and Telugu alongside English by providing benchmark human-annotated rationales for each word to justify the assigned class label. The X-MuTeST explainability method computes the difference between the prediction probabilities of the original text and those of unigrams, bigrams, and trigrams. Final explanations are computed as the union between LLM explanations and X-MuTeST explanations. We show that leveraging human rationales during training enhances both classification performance and explainability. Moreover, combining human rationales with our explainability method to refine the model attention yields further improvements. We evaluate explainability using Plausibility metrics such as Token-F1 and IOU-F1 and Faithfulness metrics such as Comprehensiveness and Sufficiency. By focusing on under-resourced languages, our work advances hate speech detection across diverse linguistic contexts. Our dataset includes token-level rationale annotations for 6,004 Hindi, 4,492 Telugu, and 6,334 English samples. Data and code are available on https://github.com/ziarehman30/X-MuTeST

  • 6 authors
·
Jan 6 2

Think-RM: Enabling Long-Horizon Reasoning in Generative Reward Models

Reinforcement learning from human feedback (RLHF) has become a powerful post-training paradigm for aligning large language models with human preferences. A core challenge in RLHF is constructing accurate reward signals, where the conventional Bradley-Terry reward models (BT RMs) often suffer from sensitivity to data size and coverage, as well as vulnerability to reward hacking. Generative reward models (GenRMs) offer a more robust alternative by generating chain-of-thought (CoT) rationales followed by a final reward. However, existing GenRMs rely on shallow, vertically scaled reasoning, limiting their capacity to handle nuanced or complex (e.g., reasoning-intensive) tasks. Moreover, their pairwise preference outputs are incompatible with standard RLHF algorithms that require pointwise reward signals. In this work, we introduce Think-RM, a training framework that enables long-horizon reasoning in GenRMs by modeling an internal thinking process. Rather than producing structured, externally provided rationales, Think-RM generates flexible, self-guided reasoning traces that support advanced capabilities such as self-reflection, hypothetical reasoning, and divergent reasoning. To elicit these reasoning abilities, we first warm-up the models by supervised fine-tuning (SFT) over long CoT data. We then further improve the model's long-horizon abilities by rule-based reinforcement learning (RL). In addition, we propose a novel pairwise RLHF pipeline that directly optimizes policies using pairwise preference rewards, eliminating the need for pointwise reward conversion and enabling more effective use of Think-RM outputs. Experiments show that Think-RM achieves state-of-the-art results on RM-Bench, outperforming both BT RM and vertically scaled GenRM by 8%. When combined with our pairwise RLHF pipeline, it demonstrates superior end-policy performance compared to traditional approaches.

  • 11 authors
·
May 22, 2025 2

Ranking Free RAG: Replacing Re-ranking with Selection in RAG for Sensitive Domains

Traditional Retrieval-Augmented Generation (RAG) pipelines rely on similarity-based retrieval and re-ranking, which depend on heuristics such as top-k, and lack explainability, interpretability, and robustness against adversarial content. To address this gap, we propose a novel method METEORA that replaces re-ranking in RAG with a rationale-driven selection approach. METEORA operates in two stages. First, a general-purpose LLM is preference-tuned to generate rationales conditioned on the input query using direct preference optimization. These rationales guide the evidence chunk selection engine, which selects relevant chunks in three stages: pairing individual rationales with corresponding retrieved chunks for local relevance, global selection with elbow detection for adaptive cutoff, and context expansion via neighboring chunks. This process eliminates the need for top-k heuristics. The rationales are also used for consistency check using a Verifier LLM to detect and filter poisoned or misleading content for safe generation. The framework provides explainable and interpretable evidence flow by using rationales consistently across both selection and verification. Our evaluation across six datasets spanning legal, financial, and academic research domains shows that METEORA improves generation accuracy by 33.34% while using approximately 50% fewer chunks than state-of-the-art re-ranking methods. In adversarial settings, METEORA significantly improves the F1 score from 0.10 to 0.44 over the state-of-the-art perplexity-based defense baseline, demonstrating strong resilience to poisoning attacks. Code available at: https://anonymous.4open.science/r/METEORA-DC46/README.md

  • 6 authors
·
May 21, 2025

VisReason: A Large-Scale Dataset for Visual Chain-of-Thought Reasoning

Chain-of-Thought (CoT) prompting has proven remarkably effective for eliciting complex reasoning in large language models (LLMs). Yet, its potential in multimodal large language models (MLLMs) remains largely untapped, hindered by the absence of large-scale datasets that capture the rich, spatially grounded reasoning intrinsic to visual understanding. Existing visual-CoT resources are typically small, domain-specific, or lack the human-like stepwise structure necessary for compositional visual reasoning. In this paper, we introduce VisReason, a large-scale dataset designed to advance visual Chain-of-Thought reasoning. VisReason comprises 489K annotated examples spanning four diverse domains, each featuring multi-round, human-like rationales that guide MLLMs through interpretable visual reasoning steps. Building upon this, we curate VisReason-Pro, a 165K subset produced with a stronger expert-level GPT annotator, enriched with detailed reasoning traces and 3D spatial grounding via depth-informed annotations. Fine-tuning the state-of-the-art Qwen2.5-VL model on VisReason and VisReason-Pro yields substantial improvements in step-by-step visual reasoning accuracy, interpretability, and cross-benchmark generalization. These results demonstrate that VisReason equips MLLMs with more systematic and generalizable reasoning capabilities. We envision VisReason as a cornerstone for cultivating human-like visual reasoning, paving the way toward the next generation of multimodal intelligence.

  • 6 authors
·
Nov 21, 2025

Constrained composite Bayesian optimization for rational synthesis of polymeric particles

Polymeric nano- and micro-scale particles have critical roles in tackling critical healthcare and energy challenges with their miniature characteristics. However, tailoring their synthesis process to meet specific design targets has traditionally depended on domain expertise and costly trial-and-errors. Recently, modeling strategies, particularly Bayesian optimization (BO), have been proposed to aid materials discovery for maximized/minimized properties. Coming from practical demands, this study for the first time integrates constrained and composite Bayesian optimization (CCBO) to perform efficient target value optimization under black-box feasibility constraints and limited data for laboratory experimentation. Using a synthetic problem that simulates electrospraying, a model nanomanufacturing process, CCBO strategically avoided infeasible conditions and efficiently optimized particle production towards predefined size targets, surpassing standard BO pipelines and providing decisions comparable to human experts. Further laboratory experiments validated CCBO capability to guide the rational synthesis of poly(lactic-co-glycolic acid) (PLGA) particles with diameters of 300 nm and 3.0 mum via electrospraying. With minimal initial data and unknown experiment constraints, CCBO reached the design targets within 4 iterations. Overall, the CCBO approach presents a versatile and holistic optimization paradigm for next-generation target-driven particle synthesis empowered by artificial intelligence (AI).

  • 4 authors
·
Nov 6, 2024

PINTO: Faithful Language Reasoning Using Prompt-Generated Rationales

Neural language models (LMs) have achieved impressive results on various language-based reasoning tasks by utilizing latent knowledge encoded in their own pretrained parameters. To make this reasoning process more explicit, recent works retrieve a rationalizing LM's internal knowledge by training or prompting it to generate free-text rationales, which can be used to guide task predictions made by either the same LM or a separate reasoning LM. However, rationalizing LMs require expensive rationale annotation and/or computation, without any assurance that their generated rationales improve LM task performance or faithfully reflect LM decision-making. In this paper, we propose PINTO, an LM pipeline that rationalizes via prompt-based learning, and learns to faithfully reason over rationales via counterfactual regularization. First, PINTO maps out a suitable reasoning process for the task input by prompting a frozen rationalizing LM to generate a free-text rationale. Second, PINTO's reasoning LM is fine-tuned to solve the task using the generated rationale as context, while regularized to output less confident predictions when the rationale is perturbed. Across four datasets, we show that PINTO significantly improves the generalization ability of the reasoning LM, yielding higher performance on both in-distribution and out-of-distribution test sets. Also, we find that PINTO's rationales are more faithful to its task predictions than those generated by competitive baselines.

  • 5 authors
·
Nov 2, 2022

HCNQA: Enhancing 3D VQA with Hierarchical Concentration Narrowing Supervision

3D Visual Question-Answering (3D VQA) is pivotal for models to perceive the physical world and perform spatial reasoning. Answer-centric supervision is a commonly used training method for 3D VQA models. Many models that utilize this strategy have achieved promising results in 3D VQA tasks. However, the answer-centric approach only supervises the final output of models and allows models to develop reasoning pathways freely. The absence of supervision on the reasoning pathway enables the potential for developing superficial shortcuts through common patterns in question-answer pairs. Moreover, although slow-thinking methods advance large language models, they suffer from underthinking. To address these issues, we propose HCNQA, a 3D VQA model leveraging a hierarchical concentration narrowing supervision method. By mimicking the human process of gradually focusing from a broad area to specific objects while searching for answers, our method guides the model to perform three phases of concentration narrowing through hierarchical supervision. By supervising key checkpoints on a general reasoning pathway, our method can ensure the development of a rational and effective reasoning pathway. Extensive experimental results demonstrate that our method can effectively ensure that the model develops a rational reasoning pathway and performs better. The code is available at https://github.com/JianuoZhu/HCNQA.

  • 6 authors
·
Jul 2, 2025

An Explainable Diagnostic Framework for Neurodegenerative Dementias via Reinforcement-Optimized LLM Reasoning

The differential diagnosis of neurodegenerative dementias is a challenging clinical task, mainly because of the overlap in symptom presentation and the similarity of patterns observed in structural neuroimaging. To improve diagnostic efficiency and accuracy, deep learning-based methods such as Convolutional Neural Networks and Vision Transformers have been proposed for the automatic classification of brain MRIs. However, despite their strong predictive performance, these models find limited clinical utility due to their opaque decision making. In this work, we propose a framework that integrates two core components to enhance diagnostic transparency. First, we introduce a modular pipeline for converting 3D T1-weighted brain MRIs into textual radiology reports. Second, we explore the potential of modern Large Language Models (LLMs) to assist clinicians in the differential diagnosis between Frontotemporal dementia subtypes, Alzheimer's disease, and normal aging based on the generated reports. To bridge the gap between predictive accuracy and explainability, we employ reinforcement learning to incentivize diagnostic reasoning in LLMs. Without requiring supervised reasoning traces or distillation from larger models, our approach enables the emergence of structured diagnostic rationales grounded in neuroimaging findings. Unlike post-hoc explainability methods that retrospectively justify model decisions, our framework generates diagnostic rationales as part of the inference process-producing causally grounded explanations that inform and guide the model's decision-making process. In doing so, our framework matches the diagnostic performance of existing deep learning methods while offering rationales that support its diagnostic conclusions.

  • 6 authors
·
May 26, 2025 2

PromptCoT 2.0: Scaling Prompt Synthesis for Large Language Model Reasoning

Large language models (LLMs) are evolving from conversational systems into strong reasoners for tasks such as Olympiad mathematics and competitive programming. While scaling parameters and test-time computation has driven progress, a key bottleneck is the lack of high-quality training problems: human-curated datasets are costly and limited, while existing synthetic corpora are often too easy or narrow. PromptCoT 1.0 showed that injecting rationales into prompt synthesis increases problem difficulty. Building on this, we present PromptCoT 2.0, a scalable framework that replaces hand-crafted heuristics with an expectation-maximization (EM) loop, where rationales are iteratively refined to guide prompt construction. This produces problems that are both harder and more diverse than prior corpora. The synthetic prompts support two post-training regimes: (1) Self-Play, where strong models improve autonomously via verifiable feedback without stronger teachers; and (2) Supervised Fine-Tuning (SFT), where weaker models learn from teacher-distilled traces. Extensive experiments demonstrate the effectiveness of this approach. In self-play, applying PromptCoT 2.0 to Qwen3-30B-A3B-Thinking-2507 sets new state-of-the-art results at the 30B scale, with +4.4, +4.8, and +5.3 on AIME 24/25 and HMMT 25, +6.1 and +5.0 on LiveCodeBench v5/v6, and +35 Elo on Codeforces. In SFT, training Qwen2.5-7B-Instruct solely on synthetic prompts boosts accuracy to 73.1 (AIME 24), 65.6 (AIME 25), and 53.4 (LiveCodeBench v5), surpassing models trained on human or hybrid data. Analyses further confirm that PromptCoT 2.0 yields fundamentally harder and distributionally distinct problems. These results establish prompt synthesis as a new axis for scaling reasoning and position PromptCoT 2.0 as a scalable foundation for future open-source models. The implementation is available at https://github.com/inclusionAI/PromptCoT.

  • 5 authors
·
Sep 24, 2025 5

LaRS: Latent Reasoning Skills for Chain-of-Thought Reasoning

Chain-of-thought (CoT) prompting is a popular in-context learning (ICL) approach for large language models (LLMs), especially when tackling complex reasoning tasks. Traditional ICL approaches construct prompts using examples that contain questions similar to the input question. However, CoT prompting, which includes crucial intermediate reasoning steps (rationales) within its examples, necessitates selecting examples based on these rationales rather than the questions themselves. Existing methods require human experts or pre-trained LLMs to describe the skill, a high-level abstraction of rationales, to guide the selection. These methods, however, are often costly and difficult to scale. Instead, this paper introduces a new approach named Latent Reasoning Skills (LaRS) that employs unsupervised learning to create a latent space representation of rationales, with a latent variable called a reasoning skill. Concurrently, LaRS learns a reasoning policy to determine the required reasoning skill for a given question. Then the ICL examples are selected by aligning the reasoning skills between past examples and the question. This approach is theoretically grounded and compute-efficient, eliminating the need for auxiliary LLM inference or manual prompt design. Empirical results demonstrate that LaRS consistently outperforms SOTA skill-based selection methods, processing example banks four times faster, reducing LLM inferences during the selection stage by half, and showing greater robustness to sub-optimal example banks.

  • 6 authors
·
Dec 7, 2023