Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have yielded powerful generators, but we still lack robust strategies for generating molecules with desired properties. This molecular search problem closely resembles the "alignment" problem for large language models, though for many chemical tasks we have a specific and easily evaluable reward function. Here, we introduce an algorithm called energy rank alignment (ERA) that leverages an explicit reward function to produce a gradient-based objective that we use to optimize autoregressive policies. We show theoretically that this algorithm is closely related to proximal policy optimization (PPO) and direct preference optimization (DPO), but has a minimizer that converges to an ideal Gibbs-Boltzmann distribution with the reward playing the role of an energy function. Furthermore, this algorithm is highly scalable, does not require reinforcement learning, and performs well relative to DPO when the number of preference observations per pairing is small. We deploy this approach to align molecular transformers to generate molecules with externally specified properties and find that it does so robustly, searching through diverse parts of chemical space. While our focus here is on chemical search, we also obtain excellent results on an AI supervised task for LLM alignment, showing that the method is scalable and general.
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The trustworthy machine learning (ML) community is increasingly recognizing the crucial need for models capable of selectively 'unlearning' data points after training. This leads to the problem of machine unlearning (MU), aiming to eliminate the influence of chosen data points on model performance, while still maintaining the model's utility post-unlearning. Despite various MU methods for data influence erasure, evaluations have largely focused on random data forgetting, ignoring the vital inquiry into which subset should be chosen to truly gauge the authenticity of unlearning performance. To tackle this issue, we introduce a new evaluative angle for MU from an adversarial viewpoint. We propose identifying the data subset that presents the most significant challenge for influence erasure, i.e., pinpointing the worst-case forget set. Utilizing a bi-level optimization principle, we amplify unlearning challenges at the upper optimization level to emulate worst-case scenarios, while simultaneously engaging in standard training and unlearning at the lower level, achieving a balance between data influence erasure and model utility. Our proposal offers a worst-case evaluation of MU's resilience and effectiveness. Through extensive experiments across different datasets (including CIFAR-10, 100, CelebA, Tiny ImageNet, and ImageNet) and models (including both image classifiers and generative models), we expose critical pros and cons in existing (approximate) unlearning strategies. Our results illuminate the complex challenges of MU in practice, guiding the future development of more accurate and robust unlearning algorithms. The code is available at //github.com/OPTML-Group/Unlearn-WorstCase.
Large Language Models (LLMs) such as GPT-4 and Llama3 have significantly impacted various fields by enabling high-quality synthetic data generation and reducing dependence on expensive human-generated datasets. Despite this, challenges remain in the areas of generalization, controllability, diversity, and truthfulness within the existing generative frameworks. To address these challenges, this paper presents UniGen, a comprehensive LLM-powered framework designed to produce diverse, accurate, and highly controllable datasets. UniGen is adaptable, supporting all types of text datasets and enhancing the generative process through innovative mechanisms. To augment data diversity, UniGen incorporates an attribute-guided generation module and a group checking feature. For accuracy, it employs a code-based mathematical assessment for label verification alongside a retrieval-augmented generation technique for factual validation. The framework also allows for user-specified constraints, enabling customization of the data generation process to suit particular requirements. Extensive experiments demonstrate the superior quality of data generated by UniGen, and each module within UniGen plays a critical role in this enhancement. Additionally, UniGen is applied in two practical scenarios: benchmarking LLMs and data augmentation. The results indicate that UniGen effectively supports dynamic and evolving benchmarking, and that data augmentation improves LLM capabilities in various domains, including agent-oriented abilities and reasoning skills.
Combinatorial Optimization (CO) problems are fundamentally crucial in numerous practical applications across diverse industries, characterized by entailing enormous solution space and demanding time-sensitive response. Despite significant advancements made by recent neural solvers, their limited expressiveness does not conform well to the multi-modal nature of CO landscapes. While some research has pivoted towards diffusion models, they require simulating a Markov chain with many steps to produce a sample, which is time-consuming and does not meet the efficiency requirement of real applications, especially at scale. We propose DISCO, an efficient DIffusion Solver for Combinatorial Optimization problems that excels in both solution quality and inference speed. DISCO's efficacy is two-pronged: Firstly, it achieves rapid denoising of solutions through an analytically solvable form, allowing for direct sampling from the solution space with very few reverse-time steps, thereby drastically reducing inference time. Secondly, DISCO enhances solution quality by restricting the sampling space to a more constrained, meaningful domain guided by solution residues, while still preserving the inherent multi-modality of the output probabilistic distributions. DISCO achieves state-of-the-art results on very large Traveling Salesman Problems with 10000 nodes and challenging Maximal Independent Set benchmarks, with its per-instance denoising time up to 44.8 times faster. Through further combining a divide-and-conquer strategy, DISCO can be generalized to solve arbitrary-scale problem instances off the shelf, even outperforming models trained specifically on corresponding scales.
The elementary theory of bivariate linear Diophantine equations over polynomial rings is used to construct causal lifting factorizations for causal two-channel FIR perfect reconstruction filter banks and wavelet transforms. The Diophantine approach generates causal factorizations satisfying certain polynomial degree-reducing inequalities, enabling a new lifting factorization strategy called the Causal Complementation Algorithm. This provides a causal, hence realizable, alternative to the noncausal lifting scheme developed by Daubechies and Sweldens using the Extended Euclidean Algorithm for Laurent polynomials. The new approach replaces the Euclidean Algorithm with a slight generalization of polynomial division that ensures existence and uniqueness of quotients whose remainders satisfy user-specified divisibility constraints. The Causal Complementation Algorithm is shown to be more general than the causal (polynomial) version of the Euclidean Algorithm approach by generating additional causal lifting factorizations beyond those obtainable using the polynomial Euclidean Algorithm.
Satisfiability modulo nonlinear real arithmetic theory (SMT(NRA)) solving is essential to multiple applications, including program verification, program synthesis and software testing. In this context, recently model constructing satisfiability calculus (MCSAT) has been invented to directly search for models in the theory space. Although following papers discussed practical directions and updates on MCSAT, less attention has been paid to the detailed implementation. In this paper, we present an efficient implementation of dynamic variable orderings of MCSAT, called dnlsat. We show carefully designed data structures and promising mechanisms, such as branching heuristic, restart, and lemma management. Besides, we also give a theoretical study of potential influences brought by the dynamic variablr ordering. The experimental evaluation shows that dnlsat accelerates the solving speed and solves more satisfiable instances than other state-of-the-art SMT solvers. Demonstration Video: //youtu.be/T2Z0gZQjnPw Code: //github.com/yogurt-shadow/dnlsat/tree/master/code Benchmark //zenodo.org/records/10607722/files/QF_NRA.tar.zst?download=1
Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large Language Models (LLMs), with their strong pattern-matching capabilities via pretraining on vast amounts of data, stand out as a potential candidate for surrogate modeling. However, directly prompting a pretrained language model to produce predictions is not feasible in many scientific domains due to the scarcity of domain-specific data in the pretraining corpora and the challenges of articulating complex problems in natural language. In this work, we introduce LICO, a general-purpose model that extends arbitrary base LLMs for black-box optimization, with a particular application to the molecular domain. To achieve this, we equip the language model with a separate embedding layer and prediction layer, and train the model to perform in-context predictions on a diverse set of functions defined over the domain. Once trained, LICO can generalize to unseen molecule properties simply via in-context prompting. LICO achieves state-of-the-art performance on PMO, a challenging molecular optimization benchmark comprising over 20 objective functions.
Randomized subspace approximation with "matrix sketching" is an effective approach for constructing approximate partial singular value decompositions (SVDs) of large matrices. The performance of such techniques has been extensively analyzed, and very precise estimates on the distribution of the residual errors have been derived. However, our understanding of the accuracy of the computed singular vectors (measured in terms of the canonical angles between the spaces spanned by the exact and the computed singular vectors, respectively) remains relatively limited. In this work, we present practical bounds and estimates for canonical angles of randomized subspace approximation that can be computed efficiently either a priori or a posteriori, without assuming prior knowledge of the true singular subspaces. Under moderate oversampling in the randomized SVD, our prior probabilistic bounds are asymptotically tight and can be computed efficiently, while bringing a clear insight into the balance between oversampling and power iterations given a fixed budget on the number of matrix-vector multiplications. The numerical experiments demonstrate the empirical effectiveness of these canonical angle bounds and estimates on different matrices under various algorithmic choices for the randomized SVD.
Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This allows one to reason about the effects of changes to this process (i.e., interventions) and what would have happened in hindsight (i.e., counterfactuals). We categorize work in \causalml into five groups according to the problems they tackle: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, (5) causal reinforcement learning. For each category, we systematically compare its methods and point out open problems. Further, we review modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
In multi-turn dialog, utterances do not always take the full form of sentences \cite{Carbonell1983DiscoursePA}, which naturally makes understanding the dialog context more difficult. However, it is essential to fully grasp the dialog context to generate a reasonable response. Hence, in this paper, we propose to improve the response generation performance by examining the model's ability to answer a reading comprehension question, where the question is focused on the omitted information in the dialog. Enlightened by the multi-task learning scheme, we propose a joint framework that unifies these two tasks, sharing the same encoder to extract the common and task-invariant features with different decoders to learn task-specific features. To better fusing information from the question and the dialog history in the encoding part, we propose to augment the Transformer architecture with a memory updater, which is designed to selectively store and update the history dialog information so as to support downstream tasks. For the experiment, we employ human annotators to write and examine a large-scale dialog reading comprehension dataset. Extensive experiments are conducted on this dataset, and the results show that the proposed model brings substantial improvements over several strong baselines on both tasks. In this way, we demonstrate that reasoning can indeed help better response generation and vice versa. We release our large-scale dataset for further research.
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