Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically limited to coupling a small number of degrees of freedom due to the need to sample numerous intermediate ensembles with sufficient conformational-space overlap. In this work, we propose to perform TI along an alchemical pathway represented by a trainable neural network, which we term Neural TI. Critically, we parametrize a time-dependent Hamiltonian interpolating between the interacting and non-interacting systems, and optimize its gradient using a denoising-diffusion objective. The ability of the resulting energy-based diffusion model to sample all intermediate ensembles, allows us to perform TI from a single reference calculation. We apply our method to Lennard-Jones fluids, where we report accurate calculations of the excess chemical potential, demonstrating that Neural TI is capable of coupling hundreds of degrees of freedom at once.
Prototype pollution is a recent vulnerability that affects JavaScript code, leading to high impact attacks such as arbitrary code execution. The vulnerability is rooted in JavaScript's prototype-based inheritance, enabling attackers to inject arbitrary properties into an object's prototype at runtime. The impact of prototype pollution depends on the existence of otherwise benign pieces of code (gadgets), which inadvertently read from attacker-controlled properties to execute security-sensitive operations. While prior works primarily study gadgets in third-party libraries and client-side applications, gadgets in JavaScript runtime environments are arguably more impactful as they affect any application that executes on these runtimes. In this paper we design, implement, and evaluate a pipeline, GHunter, to systematically detect gadgets in V8-based JavaScript runtimes with prime focus on Node.js and Deno. GHunter supports a lightweight dynamic taint analysis to automatically identify gadget candidates which we validate manually to derive proof-of-concept exploits. We implement GHunter by modifying the V8 engine and the targeted runtimes along with features for facilitating manual validation. Driven by the test suites of Node.js and Deno, we use GHunter in a study of gadgets in these runtimes. We identified a total of 56 new gadgets in Node.js and 67 gadgets in Deno, pertaining to vulnerabilities such as arbitrary code execution (19), privilege escalation (31), path traversal (13), and more. Moreover, we systematize, for the first time, existing mitigations for prototype pollution and gadgets in terms of development guidelines. We collect a list of vulnerable applications and revisit the fixes through the lens of our guidelines. Through this exercise, we identified one high-severity CVE leading to remote code execution, which was due to incorrectly fixing a gadget.
Diffusion-based generative models have emerged as powerful tools in the realm of generative modeling. Despite extensive research on denoising across various timesteps and noise levels, a conflict persists regarding the relative difficulties of the denoising tasks. While various studies argue that lower timesteps present more challenging tasks, others contend that higher timesteps are more difficult. To address this conflict, our study undertakes a comprehensive examination of task difficulties, focusing on convergence behavior and changes in relative entropy between consecutive probability distributions across timesteps. Our observational study reveals that denoising at earlier timesteps poses challenges characterized by slower convergence and higher relative entropy, indicating increased task difficulty at these lower timesteps. Building on these observations, we introduce an easy-to-hard learning scheme, drawing from curriculum learning, to enhance the training process of diffusion models. By organizing timesteps or noise levels into clusters and training models with ascending orders of difficulty, we facilitate an order-aware training regime, progressing from easier to harder denoising tasks, thereby deviating from the conventional approach of training diffusion models simultaneously across all timesteps. Our approach leads to improved performance and faster convergence by leveraging benefits of curriculum learning, while maintaining orthogonality with existing improvements in diffusion training techniques. We validate these advantages through comprehensive experiments in image generation tasks, including unconditional, class-conditional, and text-to-image generation.
We propose a new framework that automatically generates high-quality segmentation masks with their referring expressions as pseudo supervisions for referring image segmentation (RIS). These pseudo supervisions allow the training of any supervised RIS methods without the cost of manual labeling. To achieve this, we incorporate existing segmentation and image captioning foundation models, leveraging their broad generalization capabilities. However, the naive incorporation of these models may generate non-distinctive expressions that do not distinctively refer to the target masks. To address this challenge, we propose two-fold strategies that generate distinctive captions: 1) 'distinctive caption sampling', a new decoding method for the captioning model, to generate multiple expression candidates with detailed words focusing on the target. 2) 'distinctiveness-based text filtering' to further validate the candidates and filter out those with a low level of distinctiveness. These two strategies ensure that the generated text supervisions can distinguish the target from other objects, making them appropriate for the RIS annotations. Our method significantly outperforms both weakly and zero-shot SoTA methods on the RIS benchmark datasets. It also surpasses fully supervised methods in unseen domains, proving its capability to tackle the open-world challenge within RIS. Furthermore, integrating our method with human annotations yields further improvements, highlighting its potential in semi-supervised learning applications.
Controllable music generation promotes the interaction between humans and composition systems by projecting the users' intent on their desired music. The challenge of introducing controllability is an increasingly important issue in the symbolic music generation field. When building controllable generative popular multi-instrument music systems, two main challenges typically present themselves, namely weak controllability and poor music quality. To address these issues, we first propose spatiotemporal features as powerful and fine-grained controls to enhance the controllability of the generative model. In addition, an efficient music representation called REMI_Track is designed to convert multitrack music into multiple parallel music sequences and shorten the sequence length of each track with Byte Pair Encoding (BPE) techniques. Subsequently, we release BandControlNet, a conditional model based on parallel Transformers, to tackle the multiple music sequences and generate high-quality music samples that are conditioned to the given spatiotemporal control features. More concretely, the two specially designed modules of BandControlNet, namely structure-enhanced self-attention (SE-SA) and Cross-Track Transformer (CTT), are utilized to strengthen the resulting musical structure and inter-track harmony modeling respectively. Experimental results tested on two popular music datasets of different lengths demonstrate that the proposed BandControlNet outperforms other conditional music generation models on most objective metrics in terms of fidelity and inference speed and shows great robustness in generating long music samples. The subjective evaluations show BandControlNet trained on short datasets can generate music with comparable quality to state-of-the-art models, while outperforming them significantly using longer datasets.
Score-based methods have demonstrated their effectiveness in discovering causal relationships by scoring different causal structures based on their goodness of fit to the data. Recently, Huang et al. proposed a generalized score function that can handle general data distributions and causal relationships by modeling the relations in reproducing kernel Hilbert space (RKHS). The selection of an appropriate kernel within this score function is crucial for accurately characterizing causal relationships and ensuring precise causal discovery. However, the current method involves manual heuristic selection of kernel parameters, making the process tedious and less likely to ensure optimality. In this paper, we propose a kernel selection method within the generalized score function that automatically selects the optimal kernel that best fits the data. Specifically, we model the generative process of the variables involved in each step of the causal graph search procedure as a mixture of independent noise variables. Based on this model, we derive an automatic kernel selection method by maximizing the marginal likelihood of the variables involved in each search step. We conduct experiments on both synthetic data and real-world benchmarks, and the results demonstrate that our proposed method outperforms heuristic kernel selection methods.
This paper discusses developments for a multi-limb morphogenetic UAV, MorphoGear, that is capable of both aerial flight and ground locomotion. A hybrid path planning algorithm based on A* strategy has been developed enabling seamless transition between air-to-ground navigation modes, thereby enhancing robot's mobility in complex environments. Moreover, precise path following is achieved during ground locomotion with a Model Predictive Control (MPC) architecture for its novel walking behaviour. Experimental validation was conducted in the Unity simulation environment utilizing Python scripts to compute control values. The algorithms' performance is validated by the Root Mean Squared Error (RMSE) of 0.91 cm and a maximum error of 1.85 cm, as demonstrated by the results. These developments highlight the adaptability of MorphoGear in navigation through cluttered environments, establishing it as a usable tool in autonomous exploration, both aerial and ground-based.
We introduce a practical sign-dependent sequence selection metric for probabilistic amplitude shaping and propose a simple method to predict the gains in signal-to-noise ratio (SNR) for sequence selection. The proposed metric provides a $0.5$ dB SNR gain for single-polarized 256-QAM transmission over a long-haul fiber link.
The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.
Deep reinforcement learning has recently shown many impressive successes. However, one major obstacle towards applying such methods to real-world problems is their lack of data-efficiency. To this end, we propose the Bottleneck Simulator: a model-based reinforcement learning method which combines a learned, factorized transition model of the environment with rollout simulations to learn an effective policy from few examples. The learned transition model employs an abstract, discrete (bottleneck) state, which increases sample efficiency by reducing the number of model parameters and by exploiting structural properties of the environment. We provide a mathematical analysis of the Bottleneck Simulator in terms of fixed points of the learned policy, which reveals how performance is affected by four distinct sources of error: an error related to the abstract space structure, an error related to the transition model estimation variance, an error related to the transition model estimation bias, and an error related to the transition model class bias. Finally, we evaluate the Bottleneck Simulator on two natural language processing tasks: a text adventure game and a real-world, complex dialogue response selection task. On both tasks, the Bottleneck Simulator yields excellent performance beating competing approaches.
Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.