NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost-driven by high-order tensor product (TP) operations-restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network that incorporates adaptive sparsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70 percent. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact.

\underline{E2}Former: A Linear-time \underline{E}fficient and \underline{E}quivariant Trans\underline{former} for Scalable Molecular Modeling

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

Bootstrapping Language-Guided Navigation Learning with Self-Refining Data Flywheel

Creating high-quality data for training robust language-instructed agents is a long-lasting challenge in embodied AI. In this paper, we introduce a Self-Refining Data Flywheel (SRDF) that generates high-quality and large-scale navigational instruction-trajectory pairs by iteratively refining the data pool through the collaboration between two models, the instruction generator and the navigator, without any human-in-the-loop annotation. Specifically, SRDF starts with using a base generator to create an initial data pool for training a base navigator, followed by applying the trained navigator to filter the data pool. This leads to higher-fidelity data to train a better generator, which can, in turn, produce higher-quality data for training the next-round navigator. Such a flywheel establishes a data self-refining process, yielding a continuously improved and highly effective dataset for large-scale language-guided navigation learning. Our experiments demonstrate that after several flywheel rounds, the navigator elevates the performance boundary from 70% to 78% SPL on the classic R2R test set, surpassing human performance (76%) for the first time. Meanwhile, this process results in a superior generator, evidenced by a SPICE increase from 23.5 to 26.2, better than all previous VLN instruction generation methods. Finally, we demonstrate the scalability of our method through increasing environment and instruction diversity, and the generalization ability of our pre-trained navigator across various downstream navigation tasks, surpassing state-of-the-art methods by a large margin in all cases.

SAME: Learning Generic Language-Guided Visual Navigation with State-Adaptive Mixture of Experts

The academic field of learning instruction-guided visual navigation can be generally categorized into high-level category-specific search and low-level language-guided navigation, depending on the granularity of language instruction, in which the former emphasizes the exploration process, while the latter concentrates on following detailed textual commands. Despite the differing focuses of these tasks, the underlying requirements of interpreting instructions, comprehending the surroundings, and inferring action decisions remain consistent. This paper consolidates diverse navigation tasks into a unified and generic framework -- we investigate the core difficulties of sharing general knowledge and exploiting task-specific capabilities in learning navigation and propose a novel State-Adaptive Mixture of Experts (SAME) model that effectively enables an agent to infer decisions based on different-granularity language and dynamic observations. Powered by SAME, we present a versatile agent capable of addressing seven navigation tasks simultaneously that outperforms or achieves highly comparable performance to task-specific agents.

Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular structures presents significant challenges. Two primary obstacles emerge: (1) the difficulty in designing a 3D line notation that ensures SE(3)-invariant atomic coordinates, and (2) the non-trivial task of tokenizing continuous coordinates for use in LMs, which inherently require discrete inputs. To address these challenges, we propose Mol-StrucTok, a novel method for tokenizing 3D molecular structures. Our approach comprises two key innovations: (1) We design a line notation for 3D molecules by extracting local atomic coordinates in a spherical coordinate system. This notation builds upon existing 2D line notations and remains agnostic to their specific forms, ensuring compatibility with various molecular representation schemes. (2) We employ a Vector Quantized Variational Autoencoder (VQ-VAE) to tokenize these coordinates, treating them as generation descriptors. To further enhance the representation, we incorporate neighborhood bond lengths and bond angles as understanding descriptors. Leveraging this tokenization framework, we train a GPT-2 style model for 3D molecular generation tasks. Results demonstrate strong performance with significantly faster generation speeds and competitive chemical stability compared to previous methods. Further, by integrating our learned discrete representations into Graphormer model for property prediction on QM9 dataset, Mol-StrucTok reveals consistent improvements across various molecular properties, underscoring the versatility and robustness of our approach.

DreamRunner: Fine-Grained Storytelling Video Generation with Retrieval-Augmented Motion Adaptation

Storytelling video generation (SVG) has recently emerged as a task to create long, multi-motion, multi-scene videos that consistently represent the story described in the input text script. SVG holds great potential for diverse content creation in media and entertainment; however, it also presents significant challenges: (1) objects must exhibit a range of fine-grained, complex motions, (2) multiple objects need to appear consistently across scenes, and (3) subjects may require multiple motions with seamless transitions within a single scene. To address these challenges, we propose DreamRunner, a novel story-to-video generation method: First, we structure the input script using a large language model (LLM) to facilitate both coarse-grained scene planning as well as fine-grained object-level layout and motion planning. Next, DreamRunner presents retrieval-augmented test-time adaptation to capture target motion priors for objects in each scene, supporting diverse motion customization based on retrieved videos, thus facilitating the generation of new videos with complex, scripted motions. Lastly, we propose a novel spatial-temporal region-based 3D attention and prior injection module SR3AI for fine-grained object-motion binding and frame-by-frame semantic control. We compare DreamRunner with various SVG baselines, demonstrating state-of-the-art performance in character consistency, text alignment, and smooth transitions. Additionally, DreamRunner exhibits strong fine-grained condition-following ability in compositional text-to-video generation, significantly outperforming baselines on T2V-ComBench. Finally, we validate DreamRunner's robust ability to generate multi-object interactions with qualitative examples.

NavGPT-2: Unleashing Navigational Reasoning Capability for Large Vision-Language Models

Capitalizing on the remarkable advancements in Large Language Models (LLMs), there is a burgeoning initiative to harness LLMs for instruction following robotic navigation. Such a trend underscores the potential of LLMs to generalize navigational reasoning and diverse language understanding. However, a significant discrepancy in agent performance is observed when integrating LLMs in the Vision-and-Language navigation (VLN) tasks compared to previous downstream specialist models. Furthermore, the inherent capacity of language to interpret and facilitate communication in agent interactions is often underutilized in these integrations. In this work, we strive to bridge the divide between VLN-specialized models and LLM-based navigation paradigms, while maintaining the interpretative prowess of LLMs in generating linguistic navigational reasoning. By aligning visual content in a frozen LLM, we encompass visual observation comprehension for LLMs and exploit a way to incorporate LLMs and navigation policy networks for effective action predictions and navigational reasoning. We demonstrate the data efficiency of the proposed methods and eliminate the gap between LM-based agents and state-of-the-art VLN specialists.

Vision-and-Language Navigation Today and Tomorrow: A Survey in the Era of Foundation Models

Vision-and-Language Navigation (VLN) has gained increasing attention over recent years and many approaches have emerged to advance their development. The remarkable achievements of foundation models have shaped the challenges and proposed methods for VLN research. In this survey, we provide a top-down review that adopts a principled framework for embodied planning and reasoning, and emphasizes the current methods and future opportunities leveraging foundation models to address VLN challenges. We hope our in-depth discussions could provide valuable resources and insights: on one hand, to milestone the progress and explore opportunities and potential roles for foundation models in this field, and on the other, to organize different challenges and solutions in VLN to foundation model researchers.

Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models

In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for DFT calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QH9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian. Ablation studies of DEQHNet further elucidate the network's effectiveness, offering insights into the potential of DEQ-integrated networks for Hamiltonian learning.