Daily Papers

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Prompt-learning has become a new paradigm in modern natural language processing, which directly adapts pre-trained language models (PLMs) to cloze-style prediction, autoregressive modeling, or sequence to sequence generation, resulting in promising performances on various tasks. However, no standard implementation framework of prompt-learning is proposed yet, and most existing prompt-learning codebases, often unregulated, only provide limited implementations for specific scenarios. Since there are many details such as templating strategy, initializing strategy, and verbalizing strategy, etc. need to be considered in prompt-learning, practitioners face impediments to quickly adapting the desired prompt learning methods to their applications. In this paper, we present {OpenPrompt}, a unified easy-to-use toolkit to conduct prompt-learning over PLMs. OpenPrompt is a research-friendly framework that is equipped with efficiency, modularity, and extendibility, and its combinability allows the freedom to combine different PLMs, task formats, and prompting modules in a unified paradigm. Users could expediently deploy prompt-learning frameworks and evaluate the generalization of them on different NLP tasks without constraints. OpenPrompt is publicly released at { https://github.com/thunlp/OpenPrompt}.

Automatic generation of graphic designs has recently received considerable attention. However, the state-of-the-art approaches are complex and rely on proprietary datasets, which creates reproducibility barriers. In this paper, we propose an open framework for automatic graphic design called OpenCOLE, where we build a modified version of the pioneering COLE and train our model exclusively on publicly available datasets. Based on GPT4V evaluations, our model shows promising performance comparable to the original COLE. We release the pipeline and training results to encourage open development.

OpenAI o1 represents a significant milestone in Artificial Inteiligence, which achieves expert-level performances on many challanging tasks that require strong reasoning ability.OpenAI has claimed that the main techinique behinds o1 is the reinforcement learining. Recent works use alternative approaches like knowledge distillation to imitate o1's reasoning style, but their effectiveness is limited by the capability ceiling of the teacher model. Therefore, this paper analyzes the roadmap to achieving o1 from the perspective of reinforcement learning, focusing on four key components: policy initialization, reward design, search, and learning. Policy initialization enables models to develop human-like reasoning behaviors, equipping them with the ability to effectively explore solution spaces for complex problems. Reward design provides dense and effective signals via reward shaping or reward modeling, which is the guidance for both search and learning. Search plays a crucial role in generating high-quality solutions during both training and testing phases, which can produce better solutions with more computation. Learning utilizes the data generated by search for improving policy, which can achieve the better performance with more parameters and more searched data. Existing open-source projects that attempt to reproduce o1 can be seem as a part or a variant of our roadmap. Collectively, these components underscore how learning and search drive o1's advancement, making meaningful contributions to the development of LLM.

Pre-training speech models on large volumes of data has achieved remarkable success. OpenAI Whisper is a multilingual multitask model trained on 680k hours of supervised speech data. It generalizes well to various speech recognition and translation benchmarks even in a zero-shot setup. However, the full pipeline for developing such models (from data collection to training) is not publicly accessible, which makes it difficult for researchers to further improve its performance and address training-related issues such as efficiency, robustness, fairness, and bias. This work presents an Open Whisper-style Speech Model (OWSM), which reproduces Whisper-style training using an open-source toolkit and publicly available data. OWSM even supports more translation directions and can be more efficient to train. We will publicly release all scripts used for data preparation, training, inference, and scoring as well as pre-trained models and training logs to promote open science.

Avoiding synthesizing specific visual concepts is an essential challenge in responsible visual synthesis. However, the visual concept that needs to be avoided for responsible visual synthesis tends to be diverse, depending on the region, context, and usage scenarios. In this work, we formalize a new task, Open-vocabulary Responsible Visual Synthesis (ORES), where the synthesis model is able to avoid forbidden visual concepts while allowing users to input any desired content. To address this problem, we present a Two-stage Intervention (TIN) framework. By introducing 1) rewriting with learnable instruction through a large-scale language model (LLM) and 2) synthesizing with prompt intervention on a diffusion synthesis model, it can effectively synthesize images avoiding any concepts but following the user's query as much as possible. To evaluate on ORES, we provide a publicly available dataset, baseline models, and benchmark. Experimental results demonstrate the effectiveness of our method in reducing risks of image generation. Our work highlights the potential of LLMs in responsible visual synthesis. Our code and dataset is public available.

In this technical report, we introduce OpenR, an open-source framework designed to integrate key components for enhancing the reasoning capabilities of large language models (LLMs). OpenR unifies data acquisition, reinforcement learning training (both online and offline), and non-autoregressive decoding into a cohesive software platform. Our goal is to establish an open-source platform and community to accelerate the development of LLM reasoning. Inspired by the success of OpenAI's o1 model, which demonstrated improved reasoning abilities through step-by-step reasoning and reinforcement learning, OpenR integrates test-time compute, reinforcement learning, and process supervision to improve reasoning in LLMs. Our work is the first to provide an open-source framework that explores the core techniques of OpenAI's o1 model with reinforcement learning, achieving advanced reasoning capabilities beyond traditional autoregressive methods. We demonstrate the efficacy of OpenR by evaluating it on the MATH dataset, utilising publicly available data and search methods. Our initial experiments confirm substantial gains, with relative improvements in reasoning and performance driven by test-time computation and reinforcement learning through process reward models. The OpenR framework, including code, models, and datasets, is accessible at https://openreasoner.github.io.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.33% of the time, while achieving a 1331x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 85,658 unique configurations.

Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different elements), 2. system size (number of atoms per sample), 3. dataset size (number of data samples), and 4. domain shift (similarity of the training and test set). Despite these large differences, benchmarks on small and narrow datasets remain the predominant method of demonstrating progress in graph neural networks (GNNs) for molecular simulation, likely due to cheaper training compute requirements. This raises the question -- does GNN progress on small and narrow datasets translate to these more complex datasets? This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset. GemNet-OC outperforms the previous state-of-the-art on OC20 by 16% while reducing training time by a factor of 10. We then compare the impact of 18 model components and hyperparameter choices on performance in multiple datasets. We find that the resulting model would be drastically different depending on the dataset used for making model choices. To isolate the source of this discrepancy we study six subsets of the OC20 dataset that individually test each of the above-mentioned four dataset aspects. We find that results on the OC-2M subset correlate well with the full OC20 dataset while being substantially cheaper to train on. Our findings challenge the common practice of developing GNNs solely on small datasets, but highlight ways of achieving fast development cycles and generalizable results via moderately-sized, representative datasets such as OC-2M and efficient models such as GemNet-OC. Our code and pretrained model weights are open-sourced.

Existing toxic detection models face significant limitations, such as lack of transparency, customization, and reproducibility. These challenges stem from the closed-source nature of their training data and the paucity of explanations for their evaluation mechanism. To address these issues, we propose a dataset creation mechanism that integrates voting and chain-of-thought processes, producing a high-quality open-source dataset for toxic content detection. Our methodology ensures diverse classification metrics for each sample and includes both classification scores and explanatory reasoning for the classifications. We utilize the dataset created through our proposed mechanism to train our model, which is then compared against existing widely-used detectors. Our approach not only enhances transparency and customizability but also facilitates better fine-tuning for specific use cases. This work contributes a robust framework for developing toxic content detection models, emphasizing openness and adaptability, thus paving the way for more effective and user-specific content moderation solutions.

Generative AI (GAI) offers unprecedented opportunities for research and innovation, but its commercialization has raised concerns about transparency, reproducibility, and safety. Many open GAI models lack the necessary components for full understanding and reproducibility, and some use restrictive licenses whilst claiming to be ``open-source''. To address these concerns, we propose the Model Openness Framework (MOF), a ranked classification system that rates machine learning models based on their completeness and openness, following principles of open science, open source, open data, and open access. The MOF requires specific components of the model development lifecycle to be included and released under appropriate open licenses. This framework aims to prevent misrepresentation of models claiming to be open, guide researchers and developers in providing all model components under permissive licenses, and help individuals and organizations identify models that can be safely adopted without restrictions. By promoting transparency and reproducibility, the MOF combats ``openwashing'' practices and establishes completeness and openness as primary criteria alongside the core tenets of responsible AI. Wide adoption of the MOF will foster a more open AI ecosystem, benefiting research, innovation, and adoption of state-of-the-art models.

Large language models that exhibit instruction-following behaviour represent one of the biggest recent upheavals in conversational interfaces, a trend in large part fuelled by the release of OpenAI's ChatGPT, a proprietary large language model for text generation fine-tuned through reinforcement learning from human feedback (LLM+RLHF). We review the risks of relying on proprietary software and survey the first crop of open-source projects of comparable architecture and functionality. The main contribution of this paper is to show that openness is differentiated, and to offer scientific documentation of degrees of openness in this fast-moving field. We evaluate projects in terms of openness of code, training data, model weights, RLHF data, licensing, scientific documentation, and access methods. We find that while there is a fast-growing list of projects billing themselves as 'open source', many inherit undocumented data of dubious legality, few share the all-important instruction-tuning (a key site where human annotation labour is involved), and careful scientific documentation is exceedingly rare. Degrees of openness are relevant to fairness and accountability at all points, from data collection and curation to model architecture, and from training and fine-tuning to release and deployment.