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Computer Vision · 3D Rendering & Reconstruction

Kaihua Chen, Tarasha Khurana, Deva Ramanan

We explore novel-view synthesis for dynamic scenes from monocular videos. Prior approaches rely on costly test-time optimization of 4D representations or do not preserve scene geometry when trained in a feed-forward manner. Our approach is based on three key insights: (1) covisible pixels (that are visible in both the input and target views) can be rendered by first reconstructing the dynamic 3D scene and rendering the reconstruction from the novel-views and (2) hidden pixels in novel views can be ``inpainted" with feed-forward 2D video diffusion models. Notably, our video inpainting diffusion model (CogNVS) can be self-supervised from 2D videos, allowing us to train it on a large corpus of in-the-wild videos. This in turn allows for (3) CogNVS to be applied zero-shot to novel test videos via test-time finetuning. We empirically verify that CogNVS outperforms almost all prior art for novel-view synthesis of dynamic scenes from monocular videos.

Social Aspects · Fairness, Equity, Justice and Safety

Paul Gölz, Nika Haghtalab, Kunhe Yang

After pre-training, large language models are aligned with human preferences based on pairwise comparisons. State-of-the-art alignment methods (such as PPO-based RLHF and DPO) are built on the assumption of aligning with a single preference model, despite being deployed in settings where users have diverse preferences. As a result, it is not even clear that these alignment methods produce models that satisfy users \emph{on average} --- a minimal requirement for pluralistic alignment. Drawing on social choice theory and modeling users' comparisons through individual Bradley-Terry (BT) models, we introduce an alignment method's \emph{distortion}: the worst-case ratio between the optimal achievable average utility, and the average utility of the learned policy. The notion of distortion helps draw sharp distinctions between alignment methods: \emph{Nash Learning from Human Feedback} achieves the minimax optimal distortion of $(\frac{1}{2} + o(1)) \cdot \beta$ (for the BT temperature $\beta$), robustly across utility distributions, distributions of comparison pairs, and permissible KL divergences from the reference policy. RLHF and DPO, by contrast, suffer $\geq (1 - o(1)) \cdot \beta$ distortion already without a KL constraint, and $e^{\Omega(\beta)}$ or even unbounded distortion in the full setting, depending on how comparison pairs are sampled.

Computer Vision · Image and Video Generation

Chenxuan Miao, Yutong Feng, Jianshu Zeng, Zixiang Gao, Hantang Liu, Yunfeng Yan, Donglian Qi, Xi Chen, Bin Wang, Hengshuang Zhao

Video object removal has achieved advanced performance due to the recent success of video generative models. However, when addressing the side effects of objects, \textit{e.g.,} their shadows and reflections, existing works struggle to eliminate these effects for the scarcity of paired video data as supervision. This paper presents \method, termed \textbf{R}emove \textbf{O}bjects with \textbf{S}ide \textbf{E}ffects, a framework that systematically studies the object's effects on environment, which can be categorized into five common cases: shadows, reflections, light, translucency and mirror. Given the challenges of curating paired videos exhibiting the aforementioned effects, we leverage a 3D rendering engine for synthetic data generation. We carefully construct a fully-automatic pipeline for data preparation, which simulates a large-scale paired dataset with diverse scenes, objects, shooting angles, and camera trajectories. ROSE is implemented as an video inpainting model built on diffusion transformer. To localize all object-correlated areas, the entire video is fed into the model for reference-based erasing. Moreover, additional supervision is introduced to explicitly predict the areas affected by side effects, which can be revealed through the differential mask between the paired videos. To fully investigate the model performance on various side effect removal, we presents a new benchmark, dubbed ROSE-Bench, incorporating both common scenarios and the five special side effects for comprehensive evaluation. Experimental results demonstrate that \method achieves superior performance compared to existing video object erasing models and generalizes well to real-world video scenarios.

Reinforcement Learning · Deep RL

Siyuan Xu, Minghui Zhu

This paper studies the problem of safe meta-reinforcement learning (safe meta-RL), where an agent efficiently adapts to unseen tasks while satisfying safety constraints at all times during adaptation. We propose a framework consisting of two complementary modules: safe policy adaptation and safe meta-policy training. The first module introduces a novel one-step safe policy adaptation method that admits a closed-form solution, ensuring monotonic improvement, constraint satisfaction at every step, and high computational efficiency. The second module develops a Hessian-free meta-training algorithm that incorporates safety constraints on the meta-policy and leverages the analytical form of the adapted policy to enable scalable optimization. Together, these modules yield three key advantages over existing safe meta-RL methods: (i) superior optimality, (ii) anytime safety guarantee, and (iii) high computational efficiency. Beyond existing safe meta-RL analyses, we prove the anytime safety guarantee of policy adaptation and provide a lower bound of the expected total reward of the adapted policies compared with the optimal policies, which shows that the adapted policies are nearly optimal. Empirically, our algorithm achieves superior optimality, strict safety compliance, and substantial computational gains—up to 70\% faster training and 50\% faster testing—across diverse locomotion and navigation benchmarks.

Social Aspects · Fairness, Equity, Justice and Safety

Ziqiang Li, Jiazhen Yan, Ziwen He, Kai Zeng, Weiwei Jiang, Lizhi Xiong, Zhangjie Fu

The rapid advancement of generative models, such as GANs and Diffusion models, has enabled the creation of highly realistic synthetic images, raising serious concerns about misinformation, deepfakes, and copyright infringement. Although numerous Artificial Intelligence Generated Image (AIGI) detectors have been proposed, often reporting high accuracy, their effectiveness in real-world scenarios remains questionable. To bridge this gap, we introduce AIGIBench, a comprehensive benchmark designed to rigorously evaluate the robustness and generalization capabilities of state-of-the-art AIGI detectors. AIGIBench simulates real-world challenges through four core tasks: multi-source generalization, robustness to image degradation, sensitivity to data augmentation, and impact of test-time pre-processing. It includes 23 diverse fake image subsets that span both advanced and widely adopted image generation techniques, along with real-world samples collected from social media and AI art platforms. Extensive experiments on 11 advanced detectors demonstrate that, despite their high reported accuracy in controlled settings, these detectors suffer significant performance drops on real-world data, limited benefits from common augmentations, and nuanced effects of pre-processing, highlighting the need for more robust detection strategies. By providing a unified and realistic evaluation framework, AIGIBench offers valuable insights to guide future research toward dependable and generalizable AIGI detection.

General Machine Learning · Transfer, Multitask and Meta-learning

Fan Wang, Pengtao Shao, Yiming Zhang, Bo Yu, Shaoshan Liu, Ning Ding, Yang Cao, Yu Kang, Haifeng Wang

In-Context Reinforcement Learning (ICRL) enables agents to learn automatically and on-the-fly from their interactive experiences. However, a major challenge in scaling up ICRL is the lack of scalable task collections. To address this, we propose the procedurally generated tabular Markov Decision Processes, named AnyMDP. Through a carefully designed randomization process, AnyMDP is capable of generating high-quality tasks on a large scale while maintaining relatively low structural biases. To facilitate efficient meta-training at scale, we further introduce decoupled policy distillation and induce prior information in the ICRL framework. Our results demonstrate that, with a sufficiently large scale of AnyMDP tasks, the proposed model can generalize to tasks that were not considered in the training set through versatile in-context learning paradigms. The scalable task set provided by AnyMDP also enables a more thorough empirical investigation of the relationship between data distribution and ICRL performance. We further show that the generalization of ICRL potentially comes at the cost of increased task diversity and longer adaptation periods. This finding carries critical implications for scaling robust ICRL capabilities, highlighting the necessity of diverse and extensive task design, and prioritizing asymptotic performance over few-shot adaptation.

General Machine Learning · Everything Else

Chengye Wang, Yuyuan Li, XiaoHua Feng, Chaochao Chen, Xiaolin Zheng, Jianwei Yin

Although Multimodal Large Language Models (MLLMs) have advanced numerous fields, their training on extensive multimodal datasets introduces significant privacy concerns, prompting the necessity for efficient unlearning methods.However, current multimodal unlearning approaches often directly adapt techniques from unimodal contexts, largely overlooking the critical issue of modality alignment, i.e., consistently removing knowledge across both unimodal and multimodal settings. To close this gap, we introduce UMU-bench, a unified benchmark specifically targeting modality misalignment in multimodal unlearning. UMU-bench consists of a meticulously curated dataset featuring 653 individual profiles, each described with both unimodal and multimodal knowledge.Additionally, novel tasks and evaluation metrics focusing on modality alignment are introduced, facilitating a comprehensive analysis of unimodal and multimodal unlearning effectiveness. Through extensive experimentation with state-of-the-art unlearning algorithms on UMU-bench, we demonstrate prevalent modality misalignment issues in existing methods. These findings underscore the critical need for novel multimodal unlearning approaches explicitly considering modality alignment.

Computer Vision · Vision Models & Multimodal

Xinran Wang, Songyu Xu, Shan Xiangxuan, Yuxuan Zhang, Muxi Diao, Xueyan Duan, Yanhua huang, Kongming Liang, Zhanyu Ma

Cinematography is a cornerstone of film production and appreciation, shaping mood, emotion, and narrative through visual elements such as camera movement, shot composition, and lighting. Despite recent progress in multimodal large language models (MLLMs) and video generation models, the capacity of current models to grasp and reproduce cinematographic techniques remains largely uncharted, hindered by the scarcity of expert-annotated data. To bridge this gap, we present CineTechBench, a pioneering benchmark founded on precise, manual annotation by seasoned cinematography experts across key cinematography dimensions. Our benchmark covers seven essential aspects—shot scale, shot angle, composition, camera movement, lighting, color, and focal length—and includes over 600 annotated movie images and 120 movie clips with clear cinematographic techniques. For the understanding task, we design question–answer pairs and annotated descriptions to assess MLLMs’ ability to interpret and explain cinematographic techniques. For the generation task, we assess advanced video generation models on their capacity to reconstruct cinema-quality camera movements given conditions such as textual prompts or keyframes. We conduct a large-scale evaluation on 15+ MLLMs and 5+ video generation models. Our results offer insights into the limitations of current models and future directions for cinematography understanding and generation in automatical film production and appreciation. The code and benchmark can be accessed at \url{https://github.com/PRIS-CV/CineTechBench}.

Theory · Learning Theory

Fares El Khoury, Edouard Pauwels, Samuel Vaiter, Michael Arbel

Bilevel optimization has emerged as a technique for addressing a wide range of machine learning problems that involve an outer objective implicitly determined by the minimizer of an inner problem. While prior works have primarily focused on the parametric setting, a learning-theoretic foundation for bilevel optimization in the nonparametric case remains relatively unexplored. In this paper, we take a first step toward bridging this gap by studying Kernel Bilevel Optimization (KBO), where the inner objective is optimized over a reproducing kernel Hilbert space. This setting enables rich function approximation while providing a foundation for rigorous theoretical analysis. In this context, we derive novel finite-sample generalization bounds for KBO, leveraging tools from empirical process theory. These bounds further allow us to assess the statistical accuracy of gradient-based methods applied to the empirical discretization of KBO. We numerically illustrate our theoretical findings on a synthetic instrumental variable regression task.

Applications · Health

Pragya Singh, Ankush Gupta, Somay Jalan, Mohan Kumar, Pushpendra Singh

Emotion recognition from physiological signals has substantial potential for applications in mental health and emotion-aware systems. However, the lack of standardized, large-scale evaluations across heterogeneous datasets limits progress and model generalization. We introduce FEEL (Framework for Emotion Evaluation), the first large-scale benchmarking study of emotion recognition usingelectrodermal activity (EDA) and photoplethysmography (PPG) signals across 19 publicly available datasets. We evaluate 16 architectures spanning traditional machine learning, deep learning, and self-supervised pretraining approaches, structured into four representative modeling paradigms. Our study includes both within-dataset and cross-dataset evaluations, analyzing generalization across variations in experimental settings, device types, and labeling strategies. Our results showed that fine-tuned contrastive signal-language pretraining (CLSP) models (71/114) achieve the highest F1 across arousal and valence classification tasks, while simpler models like Random Forests, LDA, and MLP remain competitive (36/114). Models leveraging handcrafted features (107/114) consistently outperform those trained on raw signal segments, underscoring the value of domain knowledge in low-resource, noisy settings. Further cross-dataset analyses reveal that models trained on real-life setting data generalize well to lab (F1 = 0.79) and constraint-based settings (F1 = 0.78). Similarly, models trained on expert-annotated data transfer effectively to stimulus-labeled (F1 = 0.72) and self-reported datasets (F1 = 0.76). Moreover, models trained on lab-based devices also demonstrated high transferability to both custom wearable devices (F1 = 0.81) and the Empatica E4 (F1 = 0.73), underscoring the influence of heterogeneity. Overall, FEEL provides a unified framework for benchmarking physiological emotion recognition, delivering insights to guide the development of generalizable emotion-aware technologies. Code implementationis available at https://github.com/alchemy18/FEEL. More information about FEEL can be found on our website https://alchemy18.github.io/FEEL_Benchmark/.

Kai Yan, Zhan Ling, Kang Liu, Yifan Yang, Ting-Han Fan, Lingfeng Shen, Zhengyin Du, Jiecao Chen

The ability to recognize patterns from examples and apply them to new ones is a primal ability for general intelligence, and is widely studied by psychology and AI researchers. Many benchmarks have been proposed to measure such ability for Large Language Models (LLMs); however, they focus on few-shot (usually <10) setting and lack evaluation for aggregating many pieces of information from long contexts. On the other hand, the ever-growing context length of LLMs have brought forth the novel paradigm of many-shot In-Context Learning (ICL), which addresses new tasks with hundreds to thousands of examples without expensive and inefficient fine-tuning. However, many-shot evaluations often focus on classification, and popular long-context LLM tasks such as Needle-In-A-Haystack (NIAH) seldom require complicated intelligence for integrating many pieces of information. To fix the issues from both worlds, we propose MIR-Bench, the first many-shot in-context reasoning benchmark for pattern recognition that asks LLM to predict output via input-output examples from underlying functions with diverse data format. Based on MIR-Bench, we study many novel problems for many-shot in-context reasoning, and acquired many insightful findings including scaling effect, robustness, inductive vs. transductive reasoning, retrieval Augmented Generation (RAG), coding for inductive reasoning, cross-domain generalizability, etc. Our dataset is available at https://huggingface.co/datasets/kaiyan289/MIR-Bench.

Computer Vision · Image and Video Generation

Zhen Li, Chuanhao Li, Xiaofeng Mao, Shaoheng Lin, Ming Li, Shitian Zhao, Zhaopan Xu, Xinyue Li, Yukang Feng, Jianwen Sun 等

Video generation techniques have made remarkable progress, promising to be the foundation of interactive world exploration.However, existing video generation datasets are not well-suited for world exploration training as they suffer from some limitations: limited locations, short duration, static scenes, and a lack of annotations about exploration and the world.In this paper, we introduce Sekai (meaning "world" in Japanese), a high-quality first-person view worldwide video dataset with rich annotations for world exploration. It consists of over 5,000 hours of walking or drone view (FPV and UVA) videos from over 100 countries and regions across 750 cities. We develop an efficient and effective toolbox to collect, pre-process and annotate videos with location, scene, weather, crowd density, captions, and camera trajectories.Comprehensive analyses and experiments demonstrate the dataset’s scale, diversity, annotation quality, and effectiveness for training video generation models.We believe Sekai will benefit the area of video generation and world exploration, and motivate valuable applications.

Social Aspects

Nathanael Jo, Ashia Wilson, Kathleen Creel, Manish Raghavan

Firms' algorithm development practices are often homogeneous Whether firms train algorithms on similar data or rely on similar pre-trained models, the result is correlated predictions. In the context of personalized pricing, correlated algorithms can be viewed as a means to collude among competing firms, but whether or not this conduct is legal depends on the mechanisms of achieving collusion. We investigate the precise mechanisms through a formal game-theoretic model. Indeed, we find that (1) higher correlation diminishes consumer welfare and (2) as consumers become more price sensitive, firms are increasingly incentivized to compromise on the accuracy of their predictions in exchange for coordination. We demonstrate our theoretical results in a stylized empirical study where two firms compete using personalized pricing algorithms. Our results demonstrate a new mechanism for achieving collusion through correlation, which allows us to analyze its legal implications. Correlation through algorithms is a new frontier of anti-competitive behavior that is largely unconsidered by US antitrust law.

Computer Vision · Vision Models & Multimodal

Matvei Popov, Peter Robicheaux, Anish Madan, Isaac Robinson, Joseph Nelson, Deva Ramanan, Neehar Peri

Vision-language models (VLMs) trained on internet-scale data achieve remarkable zero-shot detection performance on common objects like car, truck, and pedestrian. However, state-of-the-art models still struggle to generalize to out-of-distribution classes, tasks and imaging modalities not typically found in their pre-training. Rather than simply re-training VLMs on more visual data, we argue that one should align VLMs to new concepts with annotation instructions containing a few visual examples and rich textual descriptions. To this end, we introduce Roboflow100-VL, a large-scale collection of 100 multi-modal object detection datasets with diverse concepts not commonly found in VLM pre-training. We evaluate state-of-the-art models on our benchmark in zero-shot, few-shot, semi-supervised, and fully-supervised settings, allowing for comparison across data regimes. Notably, we find that VLMs like GroundingDINO and Qwen2.5-VL achieve less than 2% zero-shot accuracy on challenging medical imaging datasets within Roboflow100-VL, demonstrating the need for few-shot concept alignment. Lastly, we discuss our recent CVPR 2025 Foundational FSOD competition and share insights from the community. Notably, the winning team significantly outperforms our baseline by 17 mAP! Our code and dataset are available on GitHub and Roboflow.

Applications · Physics

Jessica Fry, Xinyi Fu, Zhenghao Fu, Kaliroë Pappas, Lindley Winslow, Aobo Li

Dark matter makes up approximately 85\% of total matter in our universe, yet it has never been directly observed in any laboratory on Earth. The origin of dark matter is one of the most important questions in contemporary physics, and a convincing detection of dark matter would be a Nobel-Prize-level breakthrough in fundamental science. The ABRACADABRA experiment was specifically designed to search for dark matter. Although it has not yet made a discovery, ABRACADABRA has produced several dark matter search results widely endorsed by the physics community. The experiment generates ultra-long time-series data at a rate of 10 million samples per second, where the dark matter signal would manifest itself as a sinusoidal oscillation mode within the ultra-long time series. In this paper, we present the TIDMAD --- a comprehensive data release from the ABRACADABRA experiment including three key components: an ultra-long time series dataset divided into training, validation, and science subsets; a carefully-designed denoising score for direct model benchmarking; and a complete analysis framework which produces a physics community-standard dark matter search result suitable for publication as a physics paper. This data release enables core AI algorithms to extract the dark matter signal and produce real physics results thereby advancing fundamental science.

Qijiong Liu, Jieming Zhu, Lu Fan, Kun Wang, Hengchang Hu, Wei Guo, Yong Liu, Xiao-Ming Wu

Integrating large language models (LLMs) into recommender systems has created new opportunities for improving recommendation quality. However, a comprehensive benchmark is needed to thoroughly evaluate and compare the recommendation capabilities of LLMs with traditional recommender systems. In this paper, we introduce \recbench{}, which systematically investigates various item representation forms (including unique identifier, text, semantic embedding, and semantic identifier) and evaluates two primary recommendation tasks, i.e., click-through rate prediction (CTR) and sequential recommendation (SeqRec). Our extensive experiments cover up to 17 large models and are conducted across five diverse datasets from fashion, news, video, books, and music domains. Our findings indicate that LLM-based recommenders outperform conventional recommenders, achieving up to a 5% AUC improvement in CTR and up to a 170% NDCG@10 improvement in SeqRec. However, these substantial performance gains come at the expense of significantly reduced inference efficiency, rendering LLMs impractical as real-time recommenders. We have released our code and data to enable other researchers to reproduce and build upon our experimental results.

Dongjie Yang, Chengqiang Lu, Qimeng Wang, Xinbei Ma, Yan Gao, Yao Hu, Hai Zhao

Unlike reasoning, which often entails a deep sequence of deductive steps, complex real-world planning is characterized by the need to synthesize a broad spectrum of parallel and potentially conflicting information and constraints. For example, in travel planning scenarios, it requires the integration of diverse real-world information and user preferences. While LLMs show promise, existing methods with long-horizon thinking struggle with handling multifaceted constraints, leading to suboptimal solutions. Motivated by the challenges of real-world travel planning, this paper introduces the Multiple Aspects of Planning (MAoP), empowering LLMs with "wide-horizon thinking" to solve planning problems with multifaceted constraints. Instead of direct planning, MAoP leverages the strategist to conduct pre-planning from various aspects and provide the planning blueprint for planners, enabling strong inference-time scalability by scaling aspects to consider various constraints. In addition, existing benchmarks for multi-constraint planning are flawed because they assess constraints in isolation, ignoring causal dependencies within the constraints, e.g, travel planning, where past activities dictate future itinerary. To address this, we propose Travel-Sim, an agent-based benchmark assessing plans via real-world simulation, thereby inherently resolving these causal dependencies. This paper advances LLM capabilities in complex planning and offers novel insights for evaluating sophisticated scenarios through simulation.

Computer Vision · Everything Else

Lin Guo, Xiaoqing Luo, Wei Xie, Zhancheng Zhang, Hui Li, Rui Wang, Zhenhua Feng, Xiaoning Song

Existing infrared and visible image fusion methods often face the dilemma of balancing modal information. Generative fusion methods reconstruct fused images by learning from data distributions, but their generative capabilities remain limited. Moreover, the lack of interpretability in modal information selection further affects the reliability and consistency of fusion results in complex scenarios. This manuscript revisits the essence of generative image fusion under the inspiration of human cognitive laws and proposes a novel infrared and visible image fusion method, termed HCLFuse. First, HCLFuse investigates the quantification theory of information mapping in unsupervised fusion networks, which leads to the design of a multi-scale mask-regulated variational bottleneck encoder. This encoder applies posterior probability modeling and information decomposition to extract accurate and concise low-level modal information, thereby supporting the generation of high-fidelity structural details. Furthermore, the probabilistic generative capability of the diffusion model is integrated with physical laws, forming a time-varying physical guidance mechanism that adaptively regulates the generation process at different stages, thereby enhancing the ability of the model to perceive the intrinsic structure of data and reducing dependence on data quality. Experimental results show that the proposed method achieves state-of-the-art fusion performance in qualitative and quantitative evaluations across multiple datasets and significantly improves semantic segmentation metrics. This fully demonstrates the advantages of this generative image fusion method, drawing inspiration from human cognition, in enhancing structural consistency and detail quality.

Social Aspects · Fairness, Equity, Justice and Safety

Jingyi Yang, Shuai Shao, Dongrui Liu, Jing Shao

With the rapid development of multimodal large language models (MLLMs), they are increasingly deployed as autonomous computer-use agents capable of accomplishing complex computer tasks. However, a pressing issue arises: Can the safety risk principles designed and aligned for general MLLMs in dialogue scenarios be effectively transferred to real-world computer-use scenarios? Existing research on evaluating the safety risks of MLLM-based computer-use agents suffers from several limitations: it either lacks realistic interactive environments, or narrowly focuses on one or a few specific risk types. These limitations ignore the complexity, variability, and diversity of real-world environments, thereby restricting comprehensive risk evaluation for computer-use agents. To this end, we introduce **RiOSWorld**, a benchmark designed to evaluate the potential risks of MLLM-based agents during real-world computer manipulations. Our benchmark includes 492 risky tasks spanning various computer applications, involving web, social media, multimedia, os, email, and office software. We categorize these risks into two major classes based on their risk source: (i) User-originated risks and (ii) Environmental risks. For the evaluation, we evaluate safety risks from two perspectives: (i) Risk goal intention and (ii) Risk goal completion. Extensive experiments with multimodal agents on **RiOSWorld** demonstrate that current computer-use agents confront significant safety risks in real-world scenarios. Our findings highlight the necessity and urgency of safety alignment for computer-use agents in real-world computer manipulation, providing valuable insights for developing trustworthy computer-use agents.

Applications · Chemistry and Drug Discovery

Noémie Bergues, Arthur Carré, Paul Join-Lambert, Brice Hoffmann, Arnaud Blondel, Hamza Tajmouati

Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction. We present a two-stage method for ligand conformation generation guided by such templates. In the first stage, we introduce a molecular alignment approach based on flow-matching to generate 3D coordinates for the ligand, using the template structure as a reference. In the second stage, a differentiable pose optimization procedure refines this conformation based on shape and pharmacophore similarities, internal energy, and, optionally, the protein binding pocket. We introduce a new benchmark of ligand pairs co-crystallized with the same target to evaluate our approach and show that it outperforms standard docking tools and open-access alignment methods, especially in cases involving low similarity to the template or high ligand flexibility.