Daily Papers

We scale a CUDA-Q-native pipeline coupling a generative quantum eigensolver (GQE) to quantum-selected configuration interaction (QSCI) across active spaces of 14 to 44 qubits, applied to the extreme-ultraviolet (EUV) photoresist chemistry of monoalkyltin oxo-hydroxides. A GPT-2 policy emits UCCSD operator sequences; sampled bitstrings become determinants, diagonalised classically, and a cross-circuit generalised-eigenvalue refinement makes every reported GQE+QSCI energy a variational upper bound. Every rung from 14 to 40 qubits carries an exact CASCI or FCI reference, up to 166 million determinants for SnO at 32 qubits. The pipeline is chemically accurate, below 1.6 mHa, through 30 qubits on methyltin trihydroxide and through 32 on SnO, on the best seed at the top rungs. Circuit depth rather than training length is the scaling lever; the refined subspace grows near-linearly with the operator count while staying a vanishing fraction of the determinant space, 0.017% at the 32-qubit SnO rung. It also runs on the 54-qubit IQM Emerald processor, at the shallow depths its routed two-qubit gates allow, reaching +0.330 mHa for SnO at 14 qubits from a CCSD-amplitude-ordered pool prefix and +3.92 mHa for the industrial n-butyltin ligand at 22 qubits from depth-truncated trained circuits under per-circuit readout self-calibration, 81% of the active-space correlation; classical configuration recovery on those counts tightens the 22-qubit result to +0.18 to 0.21 mHa. For the methyl resist, ionisation collapses the classical UCCSD(T) Sn-C bond dissociation energy from 72.6 to 21.2 kcal/mol, the switch that flips solubility on exposure. Against that, the 40-qubit result is support-limited at 22.8 mHa, the full trained ansatz on hardware awaits better fidelities, and classical subspace expansion reaches the 32 to 40-qubit spaces with no quantum sampler, so that boundary is mapped, not beaten.

Reinforcement learning (RL) has emerged as a powerful paradigm for fine-tuning Large Language Models (LLMs) for conditional text generation. In particular, recent LLMs such as ChatGPT and GPT-4 can engage in fluent conversations with users by incorporating RL and feedback from humans. Inspired by learning-to-search algorithms and capitalizing on key properties of text generation, we seek to investigate reinforcement learning algorithms beyond general purpose algorithms such as Proximal policy optimization (PPO). In particular, we extend RL algorithms to allow them to interact with a dynamic black-box guide LLM such as GPT-3 and propose RL with guided feedback (RLGF), a suite of RL algorithms for LLM fine-tuning. We experiment on the IMDB positive review and CommonGen text generation task from the GRUE benchmark. We show that our RL algorithms achieve higher performance than supervised learning (SL) and default PPO baselines, demonstrating the benefit of interaction with the guide LLM. On CommonGen, we not only outperform our SL baselines but also improve beyond PPO across a variety of lexical and semantic metrics beyond the one we optimized for. Notably, on the IMDB dataset, we show that our GPT-2 based policy outperforms the zero-shot GPT-3 oracle, indicating that our algorithms can learn from a powerful, black-box GPT-3 oracle with a simpler, cheaper, and publicly available GPT-2 model while gaining performance.

Data scarcity is a long-standing and crucial challenge that hinders quick development of task-oriented dialogue systems across multiple domains: task-oriented dialogue models are expected to learn grammar, syntax, dialogue reasoning, decision making, and language generation from absurdly small amounts of task-specific data. In this paper, we demonstrate that recent progress in language modeling pre-training and transfer learning shows promise to overcome this problem. We propose a task-oriented dialogue model that operates solely on text input: it effectively bypasses explicit policy and language generation modules. Building on top of the TransferTransfo framework (Wolf et al., 2019) and generative model pre-training (Radford et al., 2019), we validate the approach on complex multi-domain task-oriented dialogues from the MultiWOZ dataset. Our automatic and human evaluations show that the proposed model is on par with a strong task-specific neural baseline. In the long run, our approach holds promise to mitigate the data scarcity problem, and to support the construction of more engaging and more eloquent task-oriented conversational agents.

Large language models excel at a variety of language tasks when prompted with examples or instructions. Yet controlling these models through prompting alone is limited. Tailoring language models through fine-tuning (e.g., via reinforcement learning) can be effective, but it is expensive and requires model access. We propose Inference-time Policy Adapters (IPA), which efficiently tailors a language model such as GPT-3 without fine-tuning it. IPA guides a large base model during decoding time through a lightweight policy adaptor trained to optimize an arbitrary user objective with reinforcement learning. On five challenging text generation tasks, such as toxicity reduction and open-domain generation, IPA consistently brings significant improvements over off-the-shelf language models. It outperforms competitive baseline methods, sometimes even including expensive fine-tuning. In particular, tailoring GPT-2 with IPA can outperform GPT-3, while tailoring GPT- 3 with IPA brings a major performance boost over GPT-3 (and sometimes even over GPT-4). Our promising results highlight the potential of IPA as a lightweight alternative to tailoring extreme-scale language models.

Current computational approaches for drug design typically focus on generating molecules conditioned on specific targets or general molecular properties, often neglecting the influence of disease context on target behavior and therapeutic outcomes. To address this gap, we introduce DrugGen-2, a novel generative model that designs small molecules conditioned on both disease ontology and target protein sequences. DrugGen-2 was developed by fine-tuning a pre-trained GPT-2 model on a curated dataset of approved drugs linked to their diseases and targets, using a two-step strategy of supervised fine-tuning followed by reinforcement learning via group relative policy optimization (GRPO). This process was guided by reward functions optimizing for chemical validity, novelty, diversity, and high predicted binding affinity. When evaluated on five protein targets relevant to diabetic nephropathy, DrugGen-2 significantly outperformed baseline models (DrugGPT and DrugGen). It demonstrated a superior capacity to generate unique molecules, exhibited greater structural similarity to approved drugs, and achieved improved predicted binding affinities across all targets. Molecular docking analyses further supported these findings, identifying candidate ligands with strong binding potential, including compounds with predicted affinities (-9.917, -9.485, and -9.367) exceeding those of reference drugs such as enalapril for angiotensin-converting enzyme (-8.283). By integrating disease-specific context into molecular generation, DrugGen-2 advances AI-assisted drug discovery, offering a powerful tool for de novo design and drug repurposing that accounts for the complex interplay between diseases and molecular targets.

With the advent of Large Language Models (LLM), conversational assistants have become prevalent for domain use cases. LLMs acquire the ability to contextual question answering through training, and Retrieval Augmented Generation (RAG) further enables the bot to answer domain-specific questions. This paper describes a RAG-based approach for building a chatbot that answers user's queries using Frequently Asked Questions (FAQ) data. We train an in-house retrieval embedding model using infoNCE loss, and experimental results demonstrate that the in-house model works significantly better than the well-known general-purpose public embedding model, both in terms of retrieval accuracy and Out-of-Domain (OOD) query detection. As an LLM, we use an open API-based paid ChatGPT model. We noticed that a previously retrieved-context could be used to generate an answer for specific patterns/sequences of queries (e.g., follow-up queries). Hence, there is a scope to optimize the number of LLM tokens and cost. Assuming a fixed retrieval model and an LLM, we optimize the number of LLM tokens using Reinforcement Learning (RL). Specifically, we propose a policy-based model external to the RAG, which interacts with the RAG pipeline through policy actions and updates the policy to optimize the cost. The policy model can perform two actions: to fetch FAQ context or skip retrieval. We use the open API-based GPT-4 as the reward model. We then train a policy model using policy gradient on multiple training chat sessions. As a policy model, we experimented with a public gpt-2 model and an in-house BERT model. With the proposed RL-based optimization combined with similarity threshold, we are able to achieve significant cost savings while getting a slightly improved accuracy. Though we demonstrate results for the FAQ chatbot, the proposed RL approach is generic and can be experimented with any existing RAG pipeline.

During the preference optimization of large language models (LLMs), distribution shifts may arise between newly generated model samples and the data used to train the reward model (RM). This shift reduces the efficacy of the RM, which in turn negatively impacts the performance of the policy model (PM). To address this challenge, we propose Mutual-Taught, a self-training method that iteratively improves both the PM and RM without requiring additional human annotation. Our approach mirrors the expectation-maximization (EM) algorithm. In the E-step, the PM is updated using feedback from the current RM, guiding the PM toward a better approximation of the latent optimal preference distribution. In the M-step, we update the RM by constructing training data from the outputs of the PM before and after the E-step update. This process ensures that the RM adapts to the evolving policy distribution. Experimental results demonstrate that this iterative approach leads to consistent improvements in both models. Specifically, our 8B policy model, LLaMA-3-8B-Instruct-MT, achieves a length-controlled win rate of 54.1\% on AlpacaEval-2, while our 8B reward model, FsfairX-LLaMA3-RM-MT, performs on par with GPT-4o-2024-08-06 on RewardBench.

OpenAI's GPT-Image-2 has effectively erased the visual boundary between authentic and AI-edited document images: a single number on a receipt can be replaced in under a second for a few cents. We release AIForge-Doc v2, a paired dataset of 3,066 GPT-Image-2 document forgeries with pixel-precise masks in DocTamper-compatible format, and benchmark four lines of defence: human inspectors (N=120, n=365 pair-votes via the public 2AFC site CanUSpotAI.com), TruFor (generic forensic), DocTamper (qcf-568, document-specific), and the same GPT-Image-2 model as a zero-shot self-judge -- asked, to avoid the trivial "image is mostly real" reading, whether any region was generated or edited by an AI image model. Human 2AFC accuracy is 0.501, indistinguishable from chance: even side-by-side, inspectors cannot tell GPT-Image-2 receipt forgeries from authentic counterparts. The three computational judges sit only modestly above (TruFor 0.599, DocTamper 0.585, self-judge 0.532). The self-judge fails consistently, not by chance: across five prompt strategies and four policies for handling ambiguous responses, AUC never rises above 0.59. To rule out the possibility that the two forensic detectors are broken on our source domain rather than blind to AI inpainting, we calibrate each on a same-domain traditional-tampering set built for its training distribution: TruFor reaches AUC 0.962 on cross-camera splicing of our dataset, DocTamper reaches 0.852 on cross-document OCR-token splicing with two-pass JPEG re-encoding. Both retain near-published performance on traditional tampering; switching to GPT-Image-2 inpainting drops AUC by 0.27-0.36 (0.962->0.599 TruFor; 0.852->0.585 DocTamper), isolating a detection gap specific to GPT-Image-2 inpainting. We release the dataset, pipeline, four-judge protocol, and calibration sets.

We introduce ShieldGemma 2, a 4B parameter image content moderation model built on Gemma 3. This model provides robust safety risk predictions across the following key harm categories: Sexually Explicit, Violence \& Gore, and Dangerous Content for synthetic images (e.g. output of any image generation model) and natural images (e.g. any image input to a Vision-Language Model). We evaluated on both internal and external benchmarks to demonstrate state-of-the-art performance compared to LlavaGuard helff2024llavaguard, GPT-4o mini hurst2024gpt, and the base Gemma 3 model gemma_2025 based on our policies. Additionally, we present a novel adversarial data generation pipeline which enables a controlled, diverse, and robust image generation. ShieldGemma 2 provides an open image moderation tool to advance multimodal safety and responsible AI development.

The way people respond to messaging from public health organizations on social media can provide insight into public perceptions on critical health issues, especially during a global crisis such as COVID-19. It could be valuable for high-impact organizations such as the US Centers for Disease Control and Prevention (CDC) or the World Health Organization (WHO) to understand how these perceptions impact reception of messaging on health policy recommendations. We collect two datasets of public health messages and their responses from Twitter relating to COVID-19 and Vaccines, and introduce a predictive method which can be used to explore the potential reception of such messages. Specifically, we harness a generative model (GPT-2) to directly predict probable future responses and demonstrate how it can be used to optimize expected reception of important health guidance. Finally, we introduce a novel evaluation scheme with extensive statistical testing which allows us to conclude that our models capture the semantics and sentiment found in actual public health responses.

We introduce Radiology-GPT, a large language model for radiology. Using an instruction tuning approach on an extensive dataset of radiology domain knowledge, Radiology-GPT demonstrates superior performance compared to general language models such as StableLM, Dolly and LLaMA. It exhibits significant versatility in radiological diagnosis, research, and communication. This work serves as a catalyst for future developments in clinical NLP. The successful implementation of Radiology-GPT is indicative of the potential of localizing generative large language models, specifically tailored for distinctive medical specialties, while ensuring adherence to privacy standards such as HIPAA. The prospect of developing individualized, large-scale language models that cater to specific needs of various hospitals presents a promising direction. The fusion of conversational competence and domain-specific knowledge in these models is set to foster future development in healthcare AI. A demo of Radiology-GPT is available at https://huggingface.co/spaces/allen-eric/radiology-gpt.

Customer-service LLM agents must follow organizational policy when acting on a user's behalf. Compliance failures arise from either forbidden actions, such as granting an ineligible change, or omitted procedural requirements, such as identification or confirmation. Runtime safeguards can intervene on risky actions, but action-local checks do not guide an agent through a multi-step procedure. Workflow-following systems support prescribed process execution, but primarily target workflow completion rather than safeguarding agent behavior. PolicyGuide instead compiles each domain policy into a workflow graph and invokes a proactive verifier at user-turn boundaries. From persisted graph state, the verifier reconciles open requests and returns step-specific remediation along a policy-compliant path. Across the τ^2-bench airline, retail, and telecom domains with a GPT-5.4 agent and verifier, PolicyGuide raises mean Pass^4 from 0.42 to 0.62, with the largest gain on telecom (0.19 to 0.61), the most workflow-structured domain. The same workflows transfer to Claude Sonnet 4.6 and Gemini 2.5 Pro agents. Complementary evaluations find the lowest observed attack-success rate under adversarial users and the strongest procedural compliance in an author-designed workflow-level validation.

Tool-using LLM agents can violate the very policies they are deployed to enforce while appearing to complete the task successfully. In policy-permissive environments, a tool may execute any well-formed call even when the corresponding state transition is forbidden by domain policy. The result is a silent wrong state (a booking cancelled, a passenger count changed, a claim acted on without verification) that neither the tool nor the agent's self-report exposes. We study this failure mode in the τ^2-bench airline domain. On a budget agent, 78% of observed failures are silent wrong-state failures with no tool error, and the aggregate failure rate is reproducible across disjoint seeds, not sampling noise. We then evaluate a lightweight intervention: deterministic, read-only pre-execution gates that inspect the proposed call and current state before allowing a write. A four-gate suite raises full-benchmark success from 29.6% to 42.0% on gpt-4o-mini (+12.4pp; paired task-level bootstrap P=0.0012), and the lift reproduces on a disjoint 15-seed set (+12.3pp; P=0.0008). The effect is concentrated where the gates fire: on the 26/50 firing tasks, success rises by +19.2pp, while movement on the 24 non-firing tasks does not exclude zero. Two negative controls (a self-enforcing retail domain and BFCL) bound the mechanism: gates help when tools are policy-permissive and add little where tools already self-enforce. As suggestive evidence, not a central claim, the same failure mode persists at the frontier: gpt-5.2 at default reasoning still attempts policy-violating writes, and the same suite improves success from 61.2% to 71.6% (+10.4pp; P=0.020; n=5, no replication). The contribution is a bounded evaluation and reliability result: deterministic gates do not guarantee task success, but they can deterministically prevent a known class of silent policy-violating writes at the action boundary.