The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample efficiency due to the computational expense of evaluating the reward function. This paper proposes a novel algorithm for sample-efficient molecular optimization by distilling a powerful genetic algorithm into deep generative policy using GFlowNets training, the off-policy method for amortized inference. This approach enables the deep generative policy to learn from domain knowledge, which has been explicitly integrated into the genetic algorithm. Our method achieves state-of-the-art performance in the official molecular optimization benchmark, significantly outperforming previous methods. It also demonstrates effectiveness in designing inhibitors against SARS-CoV-2 with substantially fewer reward calls.

Existing methods for relightable view synthesis --- using a set of images of an object under unknown lighting to recover a 3D representation that can be rendered from novel viewpoints under a target illumination --- are based on inverse rendering, and attempt to disentangle the object geometry, materials, and lighting that explain the input images. Furthermore, this typically involves optimization through differentiable Monte Carlo rendering, which is brittle and computationally-expensive. In this work, we propose a simpler approach: we first relight each input image using an image diffusion model conditioned on target environment lighting and estimated object geometry. We then reconstruct a Neural Radiance Field (NeRF) with these relit images, from which we render novel views under the target lighting. We demonstrate that this strategy is surprisingly competitive and achieves state-of-the-art results on multiple relighting benchmarks. Please see our project page at illuminerf.github.io .

The Large Vision-Language Model (LVLM) field has seen significant advancements, yet its progression has been hindered by challenges in comprehending fine-grained visual content due to limited resolution. Recent efforts have aimed to enhance the high-resolution understanding capabilities of LVLMs, yet they remain capped at approximately 1500 $\times$ 1500 pixels and constrained to a relatively narrow resolution range. This paper represents InternLM-XComposer2-4KHD, a groundbreaking exploration into elevating LVLM resolution capabilities up to 4K HD (3840 1600) and beyond. Concurrently, considering the ultra-high resolution may not be necessary in all scenarios, it supports a wide range of diverse resolutions from 336 pixels to 4K standard, significantly broadening its scope of applicability.

We introduce a dynamic benchmarking system for conversational agents that evaluates their performance through a single, simulated, and lengthy user$\leftrightarrow$agent interaction. The interaction is a conversation between the user and agent, where multiple tasks are introduced and then undertaken concurrently. We context switch regularly to interleave the tasks, which constructs a realistic testing scenario in which we assess the Long-Term Memory, Continual Learning, and Information Integration capabilities of the agents. Results from both proprietary and open-source Large-Language Models show that LLMs in general perform well on single-task interactions, but they struggle on the same tasks when they are interleaved. Notably, short-context LLMs supplemented with an LTM system perform as well as or better than those with larger contexts. Our benchmark suggests that there are other challenges for LLMs responding to more natural interactions that contemporary benchmarks have heretofore not been able to capture.

Neural networks (NN) are extensively studied in cutting-edge soft sensor models due to their feature extraction and function approximation capabilities. Current research into network-based methods primarily focuses on models' offline accuracy. Notably, in industrial soft sensor context, online optimizing stability and interpretability are prioritized, followed by accuracy. This requires a clearer understanding of network's training process. To bridge this gap, we propose a novel NN named the Approximated Orthogonal Projection Unit (AOPU) which has solid mathematical basis and presents superior training stability. AOPU truncates the gradient backpropagation at dual parameters, optimizes the trackable parameters updates, and enhances the robustness of training. We further prove that AOPU attains minimum variance estimation in NN, wherein the truncated gradient approximates the natural gradient. Empirical results on two chemical process datasets clearly show that AOPU outperforms other models in achieving stable convergence, marking a significant advancement in soft sensor field.

Transformer models excel at capturing long-range dependencies in sequential data, but lack explicit mechanisms to leverage structural patterns inherent in fixed-length input sequences. In this paper, we propose a novel sequence structure learning and modulation approach that endows Transformers with the ability to model and utilize such fixed-sequence structural properties for improved performance on inertial pose estimation tasks.Specifically, our method introduces a Sequence Structure Module (SSM) that utilizes structural information of fixed-length inertial sensor readings to adjust the input features of transformers.Such structural information can either be acquired by learning or specified based on users' prior knowledge.To justify the prospect of our approach, we show that i) injecting spatial structural information of IMUs/joints learned from data improves accuracy, while ii) injecting temporal structural information based on smooth priors reduces jitter (i.e., improves steadiness), in a spatial-temporal transformer solution for inertial pose estimation.Extensive experiments across multiple benchmark datasets demonstrate the superiority of our approach against state-of-the-art methods and has the potential to advance the design of the transformer architecture for fixed-length sequences.

In recent years, Wasserstein Distributionally Robust Optimization (DRO) has garnered substantial interest for its efficacy in data-driven decision-making under distributional uncertainty. However, limited research has explored the application of DRO to address individual fairness concerns, particularly when considering causal structures and discrete sensitive attributes in learning problems.To address this gap, we first formulate the DRO problem from the perspectives of causality and individual fairness. We then present the DRO dual formulation as an efficient tool to convert the main problem into a more tractable and computationally efficient form. Next, we characterize the closed form of the approximate worst-case loss quantity as a regularizer, eliminating the max-step in the Min-Max DRO problem. We further estimate the regularizer in more general cases and explore the relationship between DRO and classical robust optimization. Finally, by removing the assumption of a known structural causal model, we provide finite sample error bounds when designing DRO with empirical distributions and estimated causal structures to ensure efficiency and robust learning.

We consider the linear causal representation learning setting where we observe a linear mixing of $d$ unknown latent factors, which follow a linear structural causal model. Recent work has shown that it is possible to recover the latent factors as well as the underlying structural causal model over them, up to permutation and scaling, provided that we have at least $d$ environments, each of which corresponds to perfect interventions on a single latent node (factor). After this powerful result, a key open problem faced by the community has been to relax these conditions: allow for coarser than perfect single-node interventions, and allow for fewer than $d$ of them, since the number of latent factors $d$ could be very large. In this work, we consider precisely such a setting, where we allow a smaller than $d$ number of environments, and also allow for very coarse interventions that can very coarsely \textit{change the entire causal graph over the latent factors}. On the flip side, we relax what we wish to extract to simply the \textit{list of nodes that have shifted between one or more environments}. We provide a surprising identifiability result that it is indeed possible, under some very mild standard assumptions, to identify the set of shifted nodes. Our identifiability proof moreover is a constructive one: we explicitly provide necessary and sufficient conditions for a node to be a shifted node, and show that we can check these conditions given observed data. Our algorithm lends itself very naturally to the sample setting where instead of just interventional distributions, we are provided datasets of samples from each of these distributions. We corroborate our results on both synthetic experiments as well as an interesting psychometric dataset.

The increasing reliance on ML models in high-stakes tasks has raised a major concern about fairness violations. Although there has been a surge of work that improves algorithmic fairness, most are under the assumption of an identical training and test distribution. In many real-world applications, however, such an assumption is often violated as previously trained fair models are often deployed in a different environment, and the fairness of such models has been observed to collapse. In this paper, we study how to transfer model fairness under distribution shifts, a widespread issue in practice. We conduct a fine-grained analysis of how the fair model is affected under different types of distribution shifts and find that domain shifts are more challenging than subpopulation shifts. Inspired by the success of self-training in transferring accuracy under domain shifts, we derive a sufficient condition for transferring group fairness. Guided by it, we propose a practical algorithm with fair consistency regularization as the key component. A synthetic dataset benchmark, which covers diverse types of distribution shifts, is deployed for experimental verification of the theoretical findings. Experiments on synthetic and real datasets, including image and tabular data, demonstrate that our approach effectively transfers fairness and accuracy under various types of distribution shifts.